2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid

C12H13ClF3NO3 — CID 66941935

IUPAC2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid
SMILESCCC(O)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H13ClF3NO3/c1-2-11(20,10(18)19)5-6-3-7(12(14,15)16)9(17)8(13)4-6/h3-4,20H,2,5,17H2,1H3,(H,18,19)
InChIKeyWHVYCEGBUICKTG-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.71
Rot. Bonds4

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid (PubChem CID 66941935) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid
PubChem CID66941935
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid
SMILESCCC(O)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H13ClF3NO3/c1-2-11(20,10(18)19)5-6-3-7(12(14,15)16)9(17)8(13)4-6/h3-4,20H,2,5,17H2,1H3,(H,18,19)
InChIKeyWHVYCEGBUICKTG-UHFFFAOYSA-N
XLogP2.71
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid?
The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid (CID 66941935) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid.
What is the SMILES notation for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid?
The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid is CCC(O)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid?
The InChIKey is WHVYCEGBUICKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-2-11(20,10(18)19)5-6-3-7(12(14,15)16)9(17)8(13)4-6/h3-4,20H,2,5,17H2,1H3,(H,18,19).
What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid?
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid has a molecular weight of 311.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxybutanoic acid is sourced from PubChem (CID 66941935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).