ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5174796

Chemical ID:

5174796

Name [?]:

(3,4-difluorophenyl)-(2-ethyl-1-piperidyl)-methanone

SMILES [?]:

CCC1CCCCN1C(=O)c2ccc(c(c2)F)F

InChi [?]:

InChI=1/C14H17F2NO/c1-2-11-5-3-4-8-17(11)14(18)10-6-7-12(15)13(16)9-10/h6-7,9,11H,2-5,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,5,6,4,12,13,7,16,11,3,14,15,9,18,17,8,10/rA:18cCCCCCCCNCOCCCCCCFF/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇F₂NO
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	6.92286
Area:	406.637
Solvation:	-3.24307
Coulombic:	-25.0766

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.288
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.57
LogP (Chemaxon):	3.07

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