(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid

C12H14F3NO2 — CID 170109977

IUPAC(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN[C@@H](Cc1cc(C)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-7-3-8(6-10(16-2)11(17)18)5-9(4-7)12(13,14)15/h3-5,10,16H,6H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyKYFSKIUHSZJTAA-JTQLQIEISA-N
MW261.24 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 170109977) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID170109977
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN[C@@H](Cc1cc(C)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-7-3-8(6-10(16-2)11(17)18)5-9(4-7)12(13,14)15/h3-5,10,16H,6H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyKYFSKIUHSZJTAA-JTQLQIEISA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 123596150
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
CID 158352048
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid (CID 170109977) is (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid is CN[C@@H](Cc1cc(C)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KYFSKIUHSZJTAA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7-3-8(6-10(16-2)11(17)18)5-9(4-7)12(13,14)15/h3-5,10,16H,6H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 170109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).