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

C12H13ClF3NO3 — CID 66941934

IUPAC3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid
SMILESCCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(O)C(=O)O
InChIInChI=1S/C12H13ClF3NO3/c1-2-6(10(18)11(19)20)5-3-7(12(14,15)16)9(17)8(13)4-5/h3-4,6,10,18H,2,17H2,1H3,(H,19,20)
InChIKeyOJYPLKJAWWPULU-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.88
Rot. Bonds4

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

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid (PubChem CID 66941934) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid
PubChem CID66941934
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid
SMILESCCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(O)C(=O)O
InChIInChI=1S/C12H13ClF3NO3/c1-2-6(10(18)11(19)20)5-3-7(12(14,15)16)9(17)8(13)4-5/h3-4,6,10,18H,2,17H2,1H3,(H,19,20)
InChIKeyOJYPLKJAWWPULU-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid?
The IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid (CID 66941934) is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid.
What is the SMILES notation for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid?
The canonical SMILES for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid is CCC(c1cc(Cl)c(N)c(C(F)(F)F)c1)C(O)C(=O)O.
What is the InChIKey of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid?
The InChIKey is OJYPLKJAWWPULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-2-6(10(18)11(19)20)5-3-7(12(14,15)16)9(17)8(13)4-5/h3-4,6,10,18H,2,17H2,1H3,(H,19,20).
What are the key properties of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid?
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid has a molecular weight of 311.69 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid is sourced from PubChem (CID 66941934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).