3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid

C12H12BrFN2O2 — CID 107532933

IUPAC3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(C#N)c(Br)c1F)C(C)C(=O)O
InChIInChI=1S/C12H12BrFN2O2/c1-6(12(17)18)7(2)16-9-4-3-8(5-15)10(13)11(9)14/h3-4,6-7,16H,1-2H3,(H,17,18)
InChIKeyIVTXZVSDLCMVFA-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.98
Rot. Bonds4

About 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid

3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid (PubChem CID 107532933) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
PubChem CID107532933
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(C#N)c(Br)c1F)C(C)C(=O)O
InChIInChI=1S/C12H12BrFN2O2/c1-6(12(17)18)7(2)16-9-4-3-8(5-15)10(13)11(9)14/h3-4,6-7,16H,1-2H3,(H,17,18)
InChIKeyIVTXZVSDLCMVFA-UHFFFAOYSA-N
XLogP2.98
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
CID 107532923
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
CID 107533400
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
CID 107533581
4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537696
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid (CID 107532933) is 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid is CC(Nc1ccc(C#N)c(Br)c1F)C(C)C(=O)O.
What is the InChIKey of 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid?
The InChIKey is IVTXZVSDLCMVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-6(12(17)18)7(2)16-9-4-3-8(5-15)10(13)11(9)14/h3-4,6-7,16H,1-2H3,(H,17,18).
What are the key properties of 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid?
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid has a molecular weight of 315.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 107532933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).