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Chemical ID: 4746766

Chemical ID:

4746766

Name [?]:

1-(2-cyano-3-fluoro-phenyl)piperidine-4-carboxamide

SMILES [?]:

c1cc(c(c(c1)F)C#N)N2CCC(CC2)C(=O)N

InChi [?]:

InChI=1/C13H14FN3O/c14-11-2-1-3-12(10(11)8-15)17-6-4-9(5-7-17)13(16)18/h1-3,9H,4-7H2,(H2,16,18)

InChi Info:

AuxInfo=1/1/N:1,6,2,12,14,11,15,8,13,4,5,3,16,7,9,18,10,17/E:(4,5)(6,7)/rA:18nCCCCCCFCNNCCCCCCON/rB:s1;d2;s3;d4;d1s5;s5;s4;t8;s3;s10;s11;s12;s13;s10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄FN₃O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.58083
Area:	422.811
Solvation:	-3.98944
Coulombic:	-37.4916

Bond Count [?]

All:	19
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.268
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.3
LogP (Chemaxon):	1.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value