4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol

C13H16BrF3O — CID 91067217

IUPAC4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
SMILESCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C13H16BrF3O/c1-11(2,8-12(3,18)13(15,16)17)9-6-4-5-7-10(9)14/h4-7,18H,8H2,1-3H3
InChIKeyPPYSNBNKRKPRSJ-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.43
Rot. Bonds3

About 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol

4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol (PubChem CID 91067217) has the molecular formula C13H16BrF3O and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
PubChem CID91067217
Molecular FormulaC13H16BrF3O
Molecular Weight325.17 g/mol
Exact Mass324.03
IUPAC Name4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol
SMILESCC(C)(CC(C)(O)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C13H16BrF3O/c1-11(2,8-12(3,18)13(15,16)17)9-6-4-5-7-10(9)14/h4-7,18H,8H2,1-3H3
InChIKeyPPYSNBNKRKPRSJ-UHFFFAOYSA-N
XLogP4.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58347290
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CID 12707843
1-(4-Bromo-3-fluorophenyl)-2-methylpropan-2-ol
CID 125466289
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2-(2-Bromo-5-fluorophenyl)propan-2-ol
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CID 69266671
1-[(2-Bromophenyl)methyl]cyclobutan-1-ol
CID 79081038
4-(3-Bromophenyl)-2-methylbutan-2-ol
CID 82117814
1-[(2-Bromophenyl)methyl]cyclopropan-1-ol
CID 84690944
3-(2-Bromophenyl)-2,2-difluoropropan-1-ol
CID 105509097
3-(2-Bromophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-ol
CID 102356395
(2R)-2-(4-bromophenyl)-1,1,1-trifluorobutan-2-ol
CID 102382269

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
The IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol (CID 91067217) is 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
The canonical SMILES for 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol is CC(C)(CC(C)(O)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
The InChIKey is PPYSNBNKRKPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O/c1-11(2,8-12(3,18)13(15,16)17)9-6-4-5-7-10(9)14/h4-7,18H,8H2,1-3H3.
What are the key properties of 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol?
4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol has a molecular weight of 325.17 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1,1,1-trifluoro-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 91067217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).