2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid

C11H10Cl2F3NO3 — CID 167805745

IUPAC2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H10Cl2F3NO3/c12-6-1-5(9(18)7(13)2-6)4-17-8(10(19)20)3-11(14,15)16/h1-2,8,17-18H,3-4H2,(H,19,20)
InChIKeyNCYCEUQRTNUFIP-UHFFFAOYSA-N
MW332.11 g/mol
LogP3.19
Rot. Bonds5

About 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid

2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid (PubChem CID 167805745) has the molecular formula C11H10Cl2F3NO3 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid
PubChem CID167805745
Molecular FormulaC11H10Cl2F3NO3
Molecular Weight332.11 g/mol
Exact Mass331.00
IUPAC Name2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H10Cl2F3NO3/c12-6-1-5(9(18)7(13)2-6)4-17-8(10(19)20)3-11(14,15)16/h1-2,8,17-18H,3-4H2,(H,19,20)
InChIKeyNCYCEUQRTNUFIP-UHFFFAOYSA-N
XLogP3.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid (CID 167805745) is 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid is O=C(O)C(CC(F)(F)F)NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid?
The InChIKey is NCYCEUQRTNUFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3NO3/c12-6-1-5(9(18)7(13)2-6)4-17-8(10(19)20)3-11(14,15)16/h1-2,8,17-18H,3-4H2,(H,19,20).
What are the key properties of 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid?
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid has a molecular weight of 332.11 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 167805745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).