4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid

C15H17FN2O2 — CID 172582962

IUPAC4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(F)cc(NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H17FN2O2/c16-13-5-11(8-17)6-14(7-13)18-9-10-1-3-12(4-2-10)15(19)20/h5-7,10,12,18H,1-4,9H2,(H,19,20)
InChIKeyRAVKETIASPIFJA-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.00
Rot. Bonds4

About 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid

4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 172582962) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID172582962
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(F)cc(NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H17FN2O2/c16-13-5-11(8-17)6-14(7-13)18-9-10-1-3-12(4-2-10)15(19)20/h5-7,10,12,18H,1-4,9H2,(H,19,20)
InChIKeyRAVKETIASPIFJA-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

4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582938
3-[(1-ethylpiperidin-4-yl)methylamino]-5-fluorobenzonitrile
CID 102815985
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
3-fluoro-5-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]benzonitrile
CID 102816061
4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499058
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
N-[(4-aminocyclohexyl)methyl]-3,5-difluoroaniline
CID 59230383
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
3-bromo-5-(cyclohexylmethylamino)benzonitrile
CID 102815338
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid (CID 172582962) is 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid is N#Cc1cc(F)cc(NCC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RAVKETIASPIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-13-5-11(8-17)6-14(7-13)18-9-10-1-3-12(4-2-10)15(19)20/h5-7,10,12,18H,1-4,9H2,(H,19,20).
What are the key properties of 4-[(3-cyano-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-cyano-5-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-5-fluoroanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172582962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).