1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone

C9H5BrF4O2 — CID 103394263

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(F)c(Br)cc1C(=O)C(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c1-16-7-3-6(11)5(10)2-4(7)8(15)9(12,13)14/h2-3H,1H3
InChIKeyRZCWNCGKFQYRRR-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.34
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 103394263) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID103394263
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(F)c(Br)cc1C(=O)C(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c1-16-7-3-6(11)5(10)2-4(7)8(15)9(12,13)14/h2-3H,1H3
InChIKeyRZCWNCGKFQYRRR-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromophenyl)methanone
CID 103394193
(5-bromo-4-fluoro-2-methoxyphenyl)-(4-chlorophenyl)methanone
CID 103394161
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromo-6-fluorophenyl)methanone
CID 103394058
(5-bromo-4-fluoro-2-methoxyphenyl)-(5-bromofuran-2-yl)methanone
CID 103394164
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(2,6-difluorophenyl)ethanone
CID 103394235
1-(5-bromo-4-fluoro-2-methoxyphenyl)decan-1-one
CID 103394166
4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one
CID 22398537
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromofuran-3-yl)methanone
CID 106851427
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(4-methylphenyl)ethanone
CID 103394230
2-amino-1-(4-bromo-5-fluoro-2-methoxyphenyl)ethanone
CID 84806885
1-[4,5-difluoro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 164895048

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone (CID 103394263) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone is COc1cc(F)c(Br)cc1C(=O)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is RZCWNCGKFQYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c1-16-7-3-6(11)5(10)2-4(7)8(15)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 301.03 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 103394263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).