2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol

C9H5BrF6O — CID 118851209

IUPAC2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C9H5BrF6O/c10-3-4-1-5(8(11,12)13)6(2-7(4)17)9(14,15)16/h1-2,17H,3H2
InChIKeyMSNZQDQBANBUFR-UHFFFAOYSA-N
MW323.03 g/mol
LogP4.32
Rot. Bonds1

About 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol

2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol (PubChem CID 118851209) has the molecular formula C9H5BrF6O and a molecular weight of 323.03 g/mol. Its IUPAC name is 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
PubChem CID118851209
Molecular FormulaC9H5BrF6O
Molecular Weight323.03 g/mol
Exact Mass321.94
IUPAC Name2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C9H5BrF6O/c10-3-4-1-5(8(11,12)13)6(2-7(4)17)9(14,15)16/h1-2,17H,3H2
InChIKeyMSNZQDQBANBUFR-UHFFFAOYSA-N
XLogP4.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.03
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
CID 134638408
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
4-ethyl-2,5-bis(trifluoromethyl)phenol
CID 135742857
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
5-bromo-1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533788
bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 139698449
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
1-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]propan-2-one
CID 117478323
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol?
The IUPAC name of 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol (CID 118851209) is 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol.
What is the SMILES notation for 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol?
The canonical SMILES for 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)c(C(F)(F)F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol?
The InChIKey is MSNZQDQBANBUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6O/c10-3-4-1-5(8(11,12)13)6(2-7(4)17)9(14,15)16/h1-2,17H,3H2.
What are the key properties of 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol?
2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol has a molecular weight of 323.03 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol is sourced from PubChem (CID 118851209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).