(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid

C13H15F4NO2 — CID 120510472

IUPAC(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F4NO2/c1-7(2)11(12(19)20)18-6-8-5-9(13(15,16)17)3-4-10(8)14/h3-5,7,11,18H,6H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQISANZQKPRAHFS-NSHDSACASA-N
MW293.26 g/mol
LogP3.04
Rot. Bonds5

About (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid

(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 120510472) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
PubChem CID120510472
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F4NO2/c1-7(2)11(12(19)20)18-6-8-5-9(13(15,16)17)3-4-10(8)14/h3-5,7,11,18H,6H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQISANZQKPRAHFS-NSHDSACASA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563013
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-methylsulfanylbutan-1-ol
CID 111440312
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid (CID 120510472) is (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1cc(C(F)(F)F)ccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is QISANZQKPRAHFS-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-7(2)11(12(19)20)18-6-8-5-9(13(15,16)17)3-4-10(8)14/h3-5,7,11,18H,6H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 293.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).