2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one

C11H10BrF3O2 — CID 170838180

IUPAC2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C11H10BrF3O2/c1-6(12)10(17)7-3-2-4-9(8(7)5-16)11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyNSPBEBMVAXVFCI-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.16
Rot. Bonds3

About 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one

2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 170838180) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID170838180
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C11H10BrF3O2/c1-6(12)10(17)7-3-2-4-9(8(7)5-16)11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyNSPBEBMVAXVFCI-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
2-bromo-1-[5-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 134638067
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one (CID 170838180) is 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one is CC(Br)C(=O)c1cccc(C(F)(F)F)c1CO.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is NSPBEBMVAXVFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-6(12)10(17)7-3-2-4-9(8(7)5-16)11(13,14)15/h2-4,6,16H,5H2,1H3.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 311.10 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 170838180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).