2-(3-cyano-4-fluoroanilino)hexanoic acid

C13H15FN2O2 — CID 103247911

IUPAC2-(3-cyano-4-fluoroanilino)hexanoic acid
SMILESCCCCC(Nc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-2-3-4-12(13(17)18)16-10-5-6-11(14)9(7-10)8-15/h5-7,12,16H,2-4H2,1H3,(H,17,18)
InChIKeyBUOCLIUFPHTHSE-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.75
Rot. Bonds6

About 2-(3-cyano-4-fluoroanilino)hexanoic acid

2-(3-cyano-4-fluoroanilino)hexanoic acid (PubChem CID 103247911) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-(3-cyano-4-fluoroanilino)hexanoic acid.

Molecular Properties

Compound Name2-(3-cyano-4-fluoroanilino)hexanoic acid
PubChem CID103247911
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-(3-cyano-4-fluoroanilino)hexanoic acid
SMILESCCCCC(Nc1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-2-3-4-12(13(17)18)16-10-5-6-11(14)9(7-10)8-15/h5-7,12,16H,2-4H2,1H3,(H,17,18)
InChIKeyBUOCLIUFPHTHSE-UHFFFAOYSA-N
XLogP2.75
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
2-(4-methylsulfanylanilino)hexanoic acid
CID 103232532
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
2-(3-bromo-4-fluoroanilino)pentanoic acid
CID 104777722
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
2-[3-(dimethylamino)-4-methylanilino]hexanoic acid
CID 103260514

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-fluoroanilino)hexanoic acid?
The IUPAC name of 2-(3-cyano-4-fluoroanilino)hexanoic acid (CID 103247911) is 2-(3-cyano-4-fluoroanilino)hexanoic acid.
What is the SMILES notation for 2-(3-cyano-4-fluoroanilino)hexanoic acid?
The canonical SMILES for 2-(3-cyano-4-fluoroanilino)hexanoic acid is CCCCC(Nc1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-(3-cyano-4-fluoroanilino)hexanoic acid?
The InChIKey is BUOCLIUFPHTHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-3-4-12(13(17)18)16-10-5-6-11(14)9(7-10)8-15/h5-7,12,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-(3-cyano-4-fluoroanilino)hexanoic acid?
2-(3-cyano-4-fluoroanilino)hexanoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-fluoroanilino)hexanoic acid is sourced from PubChem (CID 103247911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).