2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid

C11H12F3NO3 — CID 106988052

IUPAC2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(OC(F)(F)F)c1N
InChIInChI=1S/C11H12F3NO3/c1-2-6(10(16)17)7-4-3-5-8(9(7)15)18-11(12,13)14/h3-6H,2,15H2,1H3,(H,16,17)
InChIKeyIFQSOZUBFVBAPV-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.75
Rot. Bonds4

About 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid

2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 106988052) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID106988052
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(OC(F)(F)F)c1N
InChIInChI=1S/C11H12F3NO3/c1-2-6(10(16)17)7-4-3-5-8(9(7)15)18-11(12,13)14/h3-6H,2,15H2,1H3,(H,16,17)
InChIKeyIFQSOZUBFVBAPV-UHFFFAOYSA-N
XLogP2.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 81008606
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
2-hydroxy-2-[2-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998296

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid (CID 106988052) is 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid is CCC(C(=O)O)c1cccc(OC(F)(F)F)c1N.
What is the InChIKey of 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is IFQSOZUBFVBAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-6(10(16)17)7-4-3-5-8(9(7)15)18-11(12,13)14/h3-6H,2,15H2,1H3,(H,16,17).
What are the key properties of 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid?
2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 263.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 106988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).