4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid

C11H12F3NO4 — CID 171878329

IUPAC4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESNc1cc(C(O)C(O)CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)6-1-5(2-7(15)3-6)10(19)8(16)4-9(17)18/h1-3,8,10,16,19H,4,15H2,(H,17,18)
InChIKeyNWWGKYGLTFJXPF-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.16
Rot. Bonds4

About 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid

4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878329) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878329
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESNc1cc(C(O)C(O)CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)6-1-5(2-7(15)3-6)10(19)8(16)4-9(17)18/h1-3,8,10,16,19H,4,15H2,(H,17,18)
InChIKeyNWWGKYGLTFJXPF-UHFFFAOYSA-N
XLogP1.16
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878324
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 171878081
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid (CID 171878329) is 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid is Nc1cc(C(O)C(O)CC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is NWWGKYGLTFJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c12-11(13,14)6-1-5(2-7(15)3-6)10(19)8(16)4-9(17)18/h1-3,8,10,16,19H,4,15H2,(H,17,18).
What are the key properties of 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 279.21 g/mol, XLogP of 1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).