2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H8BrF3N2O2 — CID 107275573

IUPAC2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc(C#N)c(Br)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/c1-10(9(18)19,11(13,14)15)17-7-3-2-6(5-16)8(12)4-7/h2-4,17H,1H3,(H,18,19)
InChIKeyMQKRPSIGFNFUDG-UHFFFAOYSA-N
MW337.10 g/mol
LogP3.14
Rot. Bonds3

About 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 107275573) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID107275573
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Name2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1ccc(C#N)c(Br)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/c1-10(9(18)19,11(13,14)15)17-7-3-2-6(5-16)8(12)4-7/h2-4,17H,1H3,(H,18,19)
InChIKeyMQKRPSIGFNFUDG-UHFFFAOYSA-N
XLogP3.14
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 107275573) is 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1ccc(C#N)c(Br)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MQKRPSIGFNFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/c1-10(9(18)19,11(13,14)15)17-7-3-2-6(5-16)8(12)4-7/h2-4,17H,1H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 337.10 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyanoanilino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 107275573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).