1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol

C10H10BrF3O — CID 129259821

IUPAC1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol
SMILESCc1ccc(C)c(C(O)C(F)(F)F)c1Br
InChIInChI=1S/C10H10BrF3O/c1-5-3-4-6(2)8(11)7(5)9(15)10(12,13)14/h3-4,9,15H,1-2H3
InChIKeySJVLGMNMCYJVAK-UHFFFAOYSA-N
MW283.09 g/mol
LogP3.66
Rot. Bonds1

About 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol

1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol (PubChem CID 129259821) has the molecular formula C10H10BrF3O and a molecular weight of 283.09 g/mol. Its IUPAC name is 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol
PubChem CID129259821
Molecular FormulaC10H10BrF3O
Molecular Weight283.09 g/mol
Exact Mass281.99
IUPAC Name1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol
SMILESCc1ccc(C)c(C(O)C(F)(F)F)c1Br
InChIInChI=1S/C10H10BrF3O/c1-5-3-4-6(2)8(11)7(5)9(15)10(12,13)14/h3-4,9,15H,1-2H3
InChIKeySJVLGMNMCYJVAK-UHFFFAOYSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol (CID 129259821) is 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol is Cc1ccc(C)c(C(O)C(F)(F)F)c1Br.
What is the InChIKey of 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol?
The InChIKey is SJVLGMNMCYJVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O/c1-5-3-4-6(2)8(11)7(5)9(15)10(12,13)14/h3-4,9,15H,1-2H3.
What are the key properties of 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol?
1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol has a molecular weight of 283.09 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,6-dimethylphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 129259821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).