2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid

C12H12BrFN2O2 — CID 107532805

IUPAC2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H12BrFN2O2/c1-2-5-16(7-10(17)18)9-4-3-8(6-15)11(13)12(9)14/h3-4H,2,5,7H2,1H3,(H,17,18)
InChIKeyLQJSOLBFFLDZAT-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.76
Rot. Bonds5

About 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid

2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid (PubChem CID 107532805) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
PubChem CID107532805
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H12BrFN2O2/c1-2-5-16(7-10(17)18)9-4-3-8(6-15)11(13)12(9)14/h3-4H,2,5,7H2,1H3,(H,17,18)
InChIKeyLQJSOLBFFLDZAT-UHFFFAOYSA-N
XLogP2.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
CID 107532797
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-[4-cyano-N-propyl-2-(trifluoromethyl)anilino]acetic acid
CID 122051561
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid (CID 107532805) is 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid?
The InChIKey is LQJSOLBFFLDZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-2-5-16(7-10(17)18)9-4-3-8(6-15)11(13)12(9)14/h3-4H,2,5,7H2,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid?
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid has a molecular weight of 315.14 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid is sourced from PubChem (CID 107532805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).