(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid

C13H16F3NO2 — CID 93056728

IUPAC(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESCC(C)[C@@H](NCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-8(2)11(12(18)19)17-7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyAIWCXIYKIAQLNR-LLVKDONJSA-N
MW275.27 g/mol
LogP2.90
Rot. Bonds5

About (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid

(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid (PubChem CID 93056728) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
PubChem CID93056728
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESCC(C)[C@@H](NCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-8(2)11(12(18)19)17-7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyAIWCXIYKIAQLNR-LLVKDONJSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
CID 162691317
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-3-amine
CID 61468668
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009971
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid (CID 93056728) is (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid is CC(C)[C@@H](NCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The InChIKey is AIWCXIYKIAQLNR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(2)11(12(18)19)17-7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid?
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 93056728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).