4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one

C13H13BrF4O2 — CID 22398537

IUPAC4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCOc1cc(F)c(Br)cc1C(C)(C)CC(=O)C(F)(F)F
InChIInChI=1S/C13H13BrF4O2/c1-12(2,6-11(19)13(16,17)18)7-4-8(14)9(15)5-10(7)20-3/h4-5H,6H2,1-3H3
InChIKeyHCYVEXQACQZZCD-UHFFFAOYSA-N
MW357.14 g/mol
LogP4.40
Rot. Bonds4

About 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one

4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one (PubChem CID 22398537) has the molecular formula C13H13BrF4O2 and a molecular weight of 357.14 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one
PubChem CID22398537
Molecular FormulaC13H13BrF4O2
Molecular Weight357.14 g/mol
Exact Mass356.00
IUPAC Name4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCOc1cc(F)c(Br)cc1C(C)(C)CC(=O)C(F)(F)F
InChIInChI=1S/C13H13BrF4O2/c1-12(2,6-11(19)13(16,17)18)7-4-8(14)9(15)5-10(7)20-3/h4-5H,6H2,1-3H3
InChIKeyHCYVEXQACQZZCD-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
CID 103394263
4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
CID 58026165
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103396922
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
1-bromo-2-fluoro-5-methoxy-4-(2,2,2-trifluoroethoxy)benzene
CID 155923682
5-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethoxybenzoic acid
CID 117388809
2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
CID 84809487
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
2-amino-1-(4-bromo-5-fluoro-2-methoxyphenyl)ethanone
CID 84806885
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
2-(4,5-difluoro-2-methoxyphenyl)propan-2-ol
CID 84670502
1-bromo-4-ethoxy-2-fluoro-5-methoxybenzene
CID 69098703

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one (CID 22398537) is 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one is COc1cc(F)c(Br)cc1C(C)(C)CC(=O)C(F)(F)F.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
The InChIKey is HCYVEXQACQZZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF4O2/c1-12(2,6-11(19)13(16,17)18)7-4-8(14)9(15)5-10(7)20-3/h4-5H,6H2,1-3H3.
What are the key properties of 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one has a molecular weight of 357.14 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one is sourced from PubChem (CID 22398537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).