1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol

C9H8BrF3O — CID 86767394

IUPAC1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol
SMILESCc1cc(Br)ccc1C(O)C(F)(F)F
InChIInChI=1S/C9H8BrF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4,8,14H,1H3
InChIKeyGHJHUDRBFFIVGS-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.35
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol

1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol (PubChem CID 86767394) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol
PubChem CID86767394
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol
SMILESCc1cc(Br)ccc1C(O)C(F)(F)F
InChIInChI=1S/C9H8BrF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4,8,14H,1H3
InChIKeyGHJHUDRBFFIVGS-UHFFFAOYSA-N
XLogP3.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 95455
1-(3-Bromophenyl)ethanol
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(4-Bromophenyl)(cyclopropyl)methanol
CID 123566
(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
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1-(3-Bromophenyl)-2,2,2-trifluoroethan-1-ol
CID 23423062
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
1-(2-(Trifluoromethyl)phenyl)ethanol
CID 522725
(R)-1-(2-bromophenyl)ethanol
CID 2734868

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol (CID 86767394) is 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol is Cc1cc(Br)ccc1C(O)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol?
The InChIKey is GHJHUDRBFFIVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4,8,14H,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol?
1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol has a molecular weight of 269.06 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 86767394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).