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

C12H14BrF3O — CID 58026159

IUPAC4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCC(C)(CC(O)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H14BrF3O/c1-11(2,7-10(17)12(14,15)16)8-5-3-4-6-9(8)13/h3-6,10,17H,7H2,1-2H3
InChIKeyIRYISISCTAHQCM-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.04
Rot. Bonds3

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

4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol (PubChem CID 58026159) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
PubChem CID58026159
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol
SMILESCC(C)(CC(O)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H14BrF3O/c1-11(2,7-10(17)12(14,15)16)8-5-3-4-6-9(8)13/h3-6,10,17H,7H2,1-2H3
InChIKeyIRYISISCTAHQCM-UHFFFAOYSA-N
XLogP4.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol (CID 58026159) is 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol.
What is the SMILES notation for 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The canonical SMILES for 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol is CC(C)(CC(O)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
The InChIKey is IRYISISCTAHQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-11(2,7-10(17)12(14,15)16)8-5-3-4-6-9(8)13/h3-6,10,17H,7H2,1-2H3.
What are the key properties of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol?
4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-ol has a molecular weight of 311.14 g/mol, XLogP of 4.04, 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-4-methylpentan-2-ol is sourced from PubChem (CID 58026159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).