(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid

C13H16F3NO2 — CID 54398111

IUPAC(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C(F)(F)F)ccc1N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H16F3NO2/c1-7(2)11(12(18)19)17-10-5-4-9(6-8(10)3)13(14,15)16/h4-7,11,17H,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyVLLSCHIARJBASH-NSHDSACASA-N
MW275.27 g/mol
LogP3.53
Rot. Bonds4

About (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid

(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 54398111) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID54398111
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cc(C(F)(F)F)ccc1N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H16F3NO2/c1-7(2)11(12(18)19)17-10-5-4-9(6-8(10)3)13(14,15)16/h4-7,11,17H,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyVLLSCHIARJBASH-NSHDSACASA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid
CID 82539311
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 106345777
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
CID 133230852
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid (CID 54398111) is (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid is Cc1cc(C(F)(F)F)ccc1N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is VLLSCHIARJBASH-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-7(2)11(12(18)19)17-10-5-4-9(6-8(10)3)13(14,15)16/h4-7,11,17H,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid?
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 54398111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).