1-(3-bromophenyl)-2,2,2-trifluoroethanol

C8H6BrF3O — CID 23423062

IUPAC1-(3-bromophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H
InChIKeyYJAXYKDDEAMXAW-UHFFFAOYSA-N
MW255.03 g/mol
LogP3.04
Rot. Bonds1

About 1-(3-bromophenyl)-2,2,2-trifluoroethanol

1-(3-bromophenyl)-2,2,2-trifluoroethanol (PubChem CID 23423062) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,2,2-trifluoroethanol
PubChem CID23423062
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Name1-(3-bromophenyl)-2,2,2-trifluoroethanol
SMILESOC(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H
InChIKeyYJAXYKDDEAMXAW-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)-2-chloro-2,2-difluoroethanol
CID 143865225
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
(1R)-1-(3-bromo-5-fluorophenyl)-2,2,2-trifluoroethanol
CID 124636890
1-(3-bromophenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914390
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
1-(3-bromophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156764796
2-bromo-4-(2,2,2-trifluoro-1-hydroxyethyl)phenol
CID 83952334
2,2,2-trifluoro-1-[3-[1-(methylamino)ethyl]phenyl]ethanol
CID 84736381
(1R)-2,2,2-trifluoro-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]ethanol
CID 129388575
(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one
CID 158949702
[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
CID 102527311

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3-bromophenyl)-2,2,2-trifluoroethanol (CID 23423062) is 1-(3-bromophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3-bromophenyl)-2,2,2-trifluoroethanol is OC(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(3-bromophenyl)-2,2,2-trifluoroethanol?
The InChIKey is YJAXYKDDEAMXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H.
What are the key properties of 1-(3-bromophenyl)-2,2,2-trifluoroethanol?
1-(3-bromophenyl)-2,2,2-trifluoroethanol has a molecular weight of 255.03 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 23423062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).