6-(2-cyano-4-fluoroanilino)hexanoic acid

C13H15FN2O2 — CID 63663440

IUPAC6-(2-cyano-4-fluoroanilino)hexanoic acid
SMILESN#Cc1cc(F)ccc1NCCCCCC(=O)O
InChIInChI=1S/C13H15FN2O2/c14-11-5-6-12(10(8-11)9-15)16-7-3-1-2-4-13(17)18/h5-6,8,16H,1-4,7H2,(H,17,18)
InChIKeyBTKSNEJESJSCEE-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.75
Rot. Bonds7

About 6-(2-cyano-4-fluoroanilino)hexanoic acid

6-(2-cyano-4-fluoroanilino)hexanoic acid (PubChem CID 63663440) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 6-(2-cyano-4-fluoroanilino)hexanoic acid.

Molecular Properties

Compound Name6-(2-cyano-4-fluoroanilino)hexanoic acid
PubChem CID63663440
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name6-(2-cyano-4-fluoroanilino)hexanoic acid
SMILESN#Cc1cc(F)ccc1NCCCCCC(=O)O
InChIInChI=1S/C13H15FN2O2/c14-11-5-6-12(10(8-11)9-15)16-7-3-1-2-4-13(17)18/h5-6,8,16H,1-4,7H2,(H,17,18)
InChIKeyBTKSNEJESJSCEE-UHFFFAOYSA-N
XLogP2.75
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-4-fluoroanilino)hexanoic acid?
The IUPAC name of 6-(2-cyano-4-fluoroanilino)hexanoic acid (CID 63663440) is 6-(2-cyano-4-fluoroanilino)hexanoic acid.
What is the SMILES notation for 6-(2-cyano-4-fluoroanilino)hexanoic acid?
The canonical SMILES for 6-(2-cyano-4-fluoroanilino)hexanoic acid is N#Cc1cc(F)ccc1NCCCCCC(=O)O.
What is the InChIKey of 6-(2-cyano-4-fluoroanilino)hexanoic acid?
The InChIKey is BTKSNEJESJSCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-11-5-6-12(10(8-11)9-15)16-7-3-1-2-4-13(17)18/h5-6,8,16H,1-4,7H2,(H,17,18).
What are the key properties of 6-(2-cyano-4-fluoroanilino)hexanoic acid?
6-(2-cyano-4-fluoroanilino)hexanoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-4-fluoroanilino)hexanoic acid is sourced from PubChem (CID 63663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).