2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid

C13H13F3N2O3 — CID 77165974

IUPAC2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
SMILESCc1c(NC(C(=O)O)C(C)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-6-9(18-11(7(2)19)12(20)21)4-3-8(5-17)10(6)13(14,15)16/h3-4,7,11,18-19H,1-2H3,(H,20,21)
InChIKeyBIHQESNPPMUMCA-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.13
Rot. Bonds4

About 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid

2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid (PubChem CID 77165974) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
PubChem CID77165974
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
SMILESCc1c(NC(C(=O)O)C(C)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-6-9(18-11(7(2)19)12(20)21)4-3-8(5-17)10(6)13(14,15)16/h3-4,7,11,18-19H,1-2H3,(H,20,21)
InChIKeyBIHQESNPPMUMCA-UHFFFAOYSA-N
XLogP2.13
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid (CID 77165974) is 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid is Cc1c(NC(C(=O)O)C(C)O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The InChIKey is BIHQESNPPMUMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-6-9(18-11(7(2)19)12(20)21)4-3-8(5-17)10(6)13(14,15)16/h3-4,7,11,18-19H,1-2H3,(H,20,21).
What are the key properties of 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid has a molecular weight of 302.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid is sourced from PubChem (CID 77165974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).