3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid

C13H12BrFN2O2 — CID 107532797

IUPAC3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
SMILESN#Cc1ccc(N(CCC(=O)O)C2CC2)c(F)c1Br
InChIInChI=1S/C13H12BrFN2O2/c14-12-8(7-16)1-4-10(13(12)15)17(9-2-3-9)6-5-11(18)19/h1,4,9H,2-3,5-6H2,(H,18,19)
InChIKeyHUXLTPYGFQHFIT-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.90
Rot. Bonds5

About 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid

3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid (PubChem CID 107532797) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
PubChem CID107532797
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
SMILESN#Cc1ccc(N(CCC(=O)O)C2CC2)c(F)c1Br
InChIInChI=1S/C13H12BrFN2O2/c14-12-8(7-16)1-4-10(13(12)15)17(9-2-3-9)6-5-11(18)19/h1,4,9H,2-3,5-6H2,(H,18,19)
InChIKeyHUXLTPYGFQHFIT-UHFFFAOYSA-N
XLogP2.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107534120
2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107533458
2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 107534119
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
CID 65484775
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
CID 107933624
3-(2-carbamoyl-N-cyclopropyl-3-fluoroanilino)propanoic acid
CID 79513281
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
CID 82814275

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid?
The IUPAC name of 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid (CID 107532797) is 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid is N#Cc1ccc(N(CCC(=O)O)C2CC2)c(F)c1Br.
What is the InChIKey of 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid?
The InChIKey is HUXLTPYGFQHFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-12-8(7-16)1-4-10(13(12)15)17(9-2-3-9)6-5-11(18)19/h1,4,9H,2-3,5-6H2,(H,18,19).
What are the key properties of 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid?
3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid has a molecular weight of 327.15 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid is sourced from PubChem (CID 107532797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).