4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid

C15H17FN2O2 — CID 172582938

IUPAC4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(NCC2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C15H17FN2O2/c16-14-6-5-13(7-12(14)8-17)18-9-10-1-3-11(4-2-10)15(19)20/h5-7,10-11,18H,1-4,9H2,(H,19,20)
InChIKeyIFVANSJZDVYCJU-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.00
Rot. Bonds4

About 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid

4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 172582938) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID172582938
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(NCC2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C15H17FN2O2/c16-14-6-5-13(7-12(14)8-17)18-9-10-1-3-11(4-2-10)15(19)20/h5-7,10-11,18H,1-4,9H2,(H,19,20)
InChIKeyIFVANSJZDVYCJU-UHFFFAOYSA-N
XLogP3.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyclohexylmethylamino)-2-fluorobenzonitrile
CID 62317493
4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582962
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
N-(3-cyano-4-fluorophenyl)-2-cyclopentylacetamide
CID 62315620
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
CID 172582169
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
2-(3-cyano-4-fluoroanilino)-N-phenylacetamide
CID 62317173
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
N-(cyclopropylmethyl)-2-(3,4-dicyanoanilino)acetamide
CID 67011238
5-(2-bromoprop-2-enylamino)-2-fluorobenzonitrile
CID 62316993

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid (CID 172582938) is 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid is N#Cc1cc(NCC2CCC(C(=O)O)CC2)ccc1F.
What is the InChIKey of 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IFVANSJZDVYCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-6-5-13(7-12(14)8-17)18-9-10-1-3-11(4-2-10)15(19)20/h5-7,10-11,18H,1-4,9H2,(H,19,20).
What are the key properties of 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172582938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).