7-(2-cyano-4-fluoroanilino)heptanoic acid

C14H17FN2O2 — CID 63663443

IUPAC7-(2-cyano-4-fluoroanilino)heptanoic acid
SMILESN#Cc1cc(F)ccc1NCCCCCCC(=O)O
InChIInChI=1S/C14H17FN2O2/c15-12-6-7-13(11(9-12)10-16)17-8-4-2-1-3-5-14(18)19/h6-7,9,17H,1-5,8H2,(H,18,19)
InChIKeyMWEJRYCYPDAZGN-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.14
Rot. Bonds8

About 7-(2-cyano-4-fluoroanilino)heptanoic acid

7-(2-cyano-4-fluoroanilino)heptanoic acid (PubChem CID 63663443) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 7-(2-cyano-4-fluoroanilino)heptanoic acid.

Molecular Properties

Compound Name7-(2-cyano-4-fluoroanilino)heptanoic acid
PubChem CID63663443
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name7-(2-cyano-4-fluoroanilino)heptanoic acid
SMILESN#Cc1cc(F)ccc1NCCCCCCC(=O)O
InChIInChI=1S/C14H17FN2O2/c15-12-6-7-13(11(9-12)10-16)17-8-4-2-1-3-5-14(18)19/h6-7,9,17H,1-5,8H2,(H,18,19)
InChIKeyMWEJRYCYPDAZGN-UHFFFAOYSA-N
XLogP3.14
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.14
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

6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
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 7-(2-cyano-4-fluoroanilino)heptanoic acid?
The IUPAC name of 7-(2-cyano-4-fluoroanilino)heptanoic acid (CID 63663443) is 7-(2-cyano-4-fluoroanilino)heptanoic acid.
What is the SMILES notation for 7-(2-cyano-4-fluoroanilino)heptanoic acid?
The canonical SMILES for 7-(2-cyano-4-fluoroanilino)heptanoic acid is N#Cc1cc(F)ccc1NCCCCCCC(=O)O.
What is the InChIKey of 7-(2-cyano-4-fluoroanilino)heptanoic acid?
The InChIKey is MWEJRYCYPDAZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c15-12-6-7-13(11(9-12)10-16)17-8-4-2-1-3-5-14(18)19/h6-7,9,17H,1-5,8H2,(H,18,19).
What are the key properties of 7-(2-cyano-4-fluoroanilino)heptanoic acid?
7-(2-cyano-4-fluoroanilino)heptanoic acid has a molecular weight of 264.30 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyano-4-fluoroanilino)heptanoic acid is sourced from PubChem (CID 63663443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).