(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid

C11H12F3NO3 — CID 83194888

IUPAC(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
SMILESC[C@H](NCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO3/c1-7(10(16)17)15-6-8-2-4-9(5-3-8)18-11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyUFRJNEYRVOVDTH-ZETCQYMHSA-N
MW263.21 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid

(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid (PubChem CID 83194888) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
PubChem CID83194888
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
SMILESC[C@H](NCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO3/c1-7(10(16)17)15-6-8-2-4-9(5-3-8)18-11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyUFRJNEYRVOVDTH-ZETCQYMHSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid (CID 83194888) is (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid is C[C@H](NCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid?
The InChIKey is UFRJNEYRVOVDTH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7(10(16)17)15-6-8-2-4-9(5-3-8)18-11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid?
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid has a molecular weight of 263.21 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 83194888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).