2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol

C13H16BrClF3NO — CID 116536077

IUPAC2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol
SMILESCC(CO)(CCCC(F)(F)F)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H16BrClF3NO/c1-12(8-20,5-2-6-13(16,17)18)19-9-3-4-11(15)10(14)7-9/h3-4,7,19-20H,2,5-6,8H2,1H3
InChIKeyPMJNVSYPKZSPAK-UHFFFAOYSA-N
MW374.63 g/mol
LogP5.00
Rot. Bonds6

About 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol

2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol (PubChem CID 116536077) has the molecular formula C13H16BrClF3NO and a molecular weight of 374.63 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol
PubChem CID116536077
Molecular FormulaC13H16BrClF3NO
Molecular Weight374.63 g/mol
Exact Mass373.01
IUPAC Name2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol
SMILESCC(CO)(CCCC(F)(F)F)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H16BrClF3NO/c1-12(8-20,5-2-6-13(16,17)18)19-9-3-4-11(15)10(14)7-9/h3-4,7,19-20H,2,5-6,8H2,1H3
InChIKeyPMJNVSYPKZSPAK-UHFFFAOYSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol 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-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
The IUPAC name of 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol (CID 116536077) is 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol.
What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
The canonical SMILES for 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol is CC(CO)(CCCC(F)(F)F)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
The InChIKey is PMJNVSYPKZSPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClF3NO/c1-12(8-20,5-2-6-13(16,17)18)19-9-3-4-11(15)10(14)7-9/h3-4,7,19-20H,2,5-6,8H2,1H3.
What are the key properties of 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol has a molecular weight of 374.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chloroanilino)-6,6,6-trifluoro-2-methylhexan-1-ol is sourced from PubChem (CID 116536077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).