(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

C12H13ClF3NO2 — CID 2316094

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyYKSHSSFDOHACTC-SNVBAGLBSA-N
MW295.69 g/mol
LogP3.88
Rot. Bonds4

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid (PubChem CID 2316094) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid
PubChem CID2316094
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyYKSHSSFDOHACTC-SNVBAGLBSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid (CID 2316094) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The InChIKey is YKSHSSFDOHACTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid?
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid has a molecular weight of 295.69 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid is sourced from PubChem (CID 2316094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).