1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one

C10H8BrF3O2 — CID 70699568

IUPAC1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-2-8(15)7-5-6(11)3-4-9(7)16-10(12,13)14/h3-5H,2H2,1H3
InChIKeyXBWOEZQMXBRJDF-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.94
Rot. Bonds3

About 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one

1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 70699568) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID70699568
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-2-8(15)7-5-6(11)3-4-9(7)16-10(12,13)14/h3-5H,2H2,1H3
InChIKeyXBWOEZQMXBRJDF-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
(5-bromo-2-methylphenyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 114970316
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
1-[4-bromo-2-(fluoromethoxy)phenyl]propan-1-one
CID 118852695
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]propan-1-one
CID 162593284
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one (CID 70699568) is 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one is CCC(=O)c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is XBWOEZQMXBRJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-2-8(15)7-5-6(11)3-4-9(7)16-10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 297.07 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 70699568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).