ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7972444

Chemical ID:

7972444

Name [?]:

2-(2-chloro-6-fluoro-phenyl)-2-(1-piperidyl)ethanamine

SMILES [?]:

c1cc(c(c(c1)Cl)[C@H](CN)N2CCCCC2)F

InChi [?]:

InChI=1/C13H18ClFN2/c14-10-5-4-6-11(15)13(10)12(9-16)17-7-2-1-3-8-17/h4-6,12H,1-3,7-9,16H2/t12-/m0/s1

InChi Info:

AuxInfo=1/0/N:14,13,15,1,6,2,12,16,9,5,3,8,4,7,17,10,11/E:(2,3)(7,8)/it:im/rA:17cCCCCCCClCCNNCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s8;s11;s12;s13;s14;s11s15;s3;/rC:.6761,2.2808,-.3609;2.0071,2.6328,-.4841;2.9916,1.6651,-.3794;2.6422,.3449,-.1513;1.3101,-.0055,-.0282;.3272,.963,-.1332;.8707,-1.6605,.2578;3.7128,-.7096,-.0376;3.7028,-1.5839,-1.2931;4.7612,-2.5976,-1.1922;3.454,-1.5448,1.1429;4.7123,-2.229,1.4591;4.5229,-3.1181,2.6897;4.1355,-2.245,3.8872;2.8895,-1.4303,3.5259;3.1642,-.6293,2.2516;4.2926,2.0087,-.5002;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈ClFN₂
All Atoms:	35
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.00419
Area:	399.64
Solvation:	-1.98679
Coulombic:	-22.3327

Bond Count [?]

All:	36
Single:	33
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	256.747
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.75
LogP (Chemaxon):	2.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value