ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7366712

Chemical ID:

7366712

Name [?]:

1-benzyl-N-[(3-bromo-4-fluoro-phenyl)methyl]piperidin-4-amine

SMILES [?]:

c1ccc(cc1)CN2CCC(CC2)NCc3ccc(c(c3)Br)F

InChi [?]:

InChI=1/C19H22BrFN2/c20-18-12-16(6-7-19(18)21)13-22-17-8-10-23(11-9-17)14-15-4-2-1-3-5-15/h1-7,12,17,22H,8-11,13-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,17,18,10,12,9,13,21,15,7,4,16,11,20,19,22,23,14,8/E:(2,3)(4,5)(8,9)(10,11)/rA:23nCCCCCCCNCCCCCNCCCCCCCBrF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂BrFN₂
All Atoms:	45
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7324
Area:	543.839
Solvation:	-2.86359
Coulombic:	-19.8557

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	377.294
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.6
LogP (Chemaxon):	4.26

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