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

C13H16F3NO3 — CID 134162201

IUPAC2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
SMILESCC(NCc1ccc(OC(F)(F)F)cc1)C(C)C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-8(12(18)19)9(2)17-7-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,8-9,17H,7H2,1-2H3,(H,18,19)
InChIKeyWPCHOWBKROUVBA-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.78
Rot. Bonds6

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

2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid (PubChem CID 134162201) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
PubChem CID134162201
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
SMILESCC(NCc1ccc(OC(F)(F)F)cc1)C(C)C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-8(12(18)19)9(2)17-7-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,8-9,17H,7H2,1-2H3,(H,18,19)
InChIKeyWPCHOWBKROUVBA-UHFFFAOYSA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
2-[methyl-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]amino]propanoic acid;hydrochloride
CID 119912945
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
The IUPAC name of 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid (CID 134162201) is 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid is CC(NCc1ccc(OC(F)(F)F)cc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
The InChIKey is WPCHOWBKROUVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8(12(18)19)9(2)17-7-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,8-9,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 134162201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).