3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid

C12H14F3NO3 — CID 82364502

IUPAC3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESCC(O)C(NCc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO3/c1-7(17)10(11(18)19)16-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7,10,16-17H,6H2,1H3,(H,18,19)
InChIKeyREZDXVIHGXGWAT-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.63
Rot. Bonds5

About 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid

3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid (PubChem CID 82364502) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid
PubChem CID82364502
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESCC(O)C(NCc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H14F3NO3/c1-7(17)10(11(18)19)16-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7,10,16-17H,6H2,1H3,(H,18,19)
InChIKeyREZDXVIHGXGWAT-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 62881645
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 107028778
1-(2-hydroxypropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 117235456
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 61240689
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
3-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-ol
CID 113352552
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
(2S)-2-phenyl-2-[[2-(trifluoromethyl)phenyl]methylamino]ethanol
CID 103922964

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid (CID 82364502) is 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid is CC(O)C(NCc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The InChIKey is REZDXVIHGXGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-7(17)10(11(18)19)16-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7,10,16-17H,6H2,1H3,(H,18,19).
What are the key properties of 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid?
3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 82364502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).