2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol

C11H12BrF3O — CID 121307719

IUPAC2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(C(C)(O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3O/c1-3-7-6-8(4-5-9(7)12)10(2,16)11(13,14)15/h4-6,16H,3H2,1-2H3
InChIKeyYZKIHDKCHPVGNN-UHFFFAOYSA-N
MW297.11 g/mol
LogP3.78
Rot. Bonds2

About 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol

2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 121307719) has the molecular formula C11H12BrF3O and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID121307719
Molecular FormulaC11H12BrF3O
Molecular Weight297.11 g/mol
Exact Mass296.00
IUPAC Name2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCc1cc(C(C)(O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3O/c1-3-7-6-8(4-5-9(7)12)10(2,16)11(13,14)15/h4-6,16H,3H2,1-2H3
InChIKeyYZKIHDKCHPVGNN-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-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-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol (CID 121307719) is 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol is CCc1cc(C(C)(O)C(F)(F)F)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is YZKIHDKCHPVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O/c1-3-7-6-8(4-5-9(7)12)10(2,16)11(13,14)15/h4-6,16H,3H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol?
2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 297.11 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 121307719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).