1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol

C13H16BrF3O — CID 116535912

IUPAC1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrF3O/c1-12(18,6-3-7-13(15,16)17)9-10-4-2-5-11(14)8-10/h2,4-5,8,18H,3,6-7,9H2,1H3
InChIKeyRSDDEQWSWWHVDI-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.48
Rot. Bonds5

About 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol

1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol (PubChem CID 116535912) has the molecular formula C13H16BrF3O and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
PubChem CID116535912
Molecular FormulaC13H16BrF3O
Molecular Weight325.17 g/mol
Exact Mass324.03
IUPAC Name1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrF3O/c1-12(18,6-3-7-13(15,16)17)9-10-4-2-5-11(14)8-10/h2,4-5,8,18H,3,6-7,9H2,1H3
InChIKeyRSDDEQWSWWHVDI-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-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

Related Compounds

2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239688
1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515773
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
3-[(3-bromophenyl)methyl]pentan-3-ol
CID 60799504
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535931
3-[(3-bromophenyl)methyl]pentan-3-amine
CID 60799234
6,6,6-trifluoro-2-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 116535882
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
CID 42610750
4-(3-bromophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 81032768
2-(3-bromophenyl)nonan-2-ol
CID 65144812

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The IUPAC name of 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol (CID 116535912) is 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol is CC(O)(CCCC(F)(F)F)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The InChIKey is RSDDEQWSWWHVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O/c1-12(18,6-3-7-13(15,16)17)9-10-4-2-5-11(14)8-10/h2,4-5,8,18H,3,6-7,9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol?
1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol has a molecular weight of 325.17 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol is sourced from PubChem (CID 116535912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).