1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one

C9H6BrF3O — CID 117115023

IUPAC1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
SMILESCC(=O)Cc1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C9H6BrF3O/c1-4(14)2-5-3-6(11)9(13)7(10)8(5)12/h3H,2H2,1H3
InChIKeyCSTREPXXVYGEEP-UHFFFAOYSA-N
MW267.04 g/mol
LogP3.00
Rot. Bonds2

About 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one

1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one (PubChem CID 117115023) has the molecular formula C9H6BrF3O and a molecular weight of 267.04 g/mol. Its IUPAC name is 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
PubChem CID117115023
Molecular FormulaC9H6BrF3O
Molecular Weight267.04 g/mol
Exact Mass265.96
IUPAC Name1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
SMILESCC(=O)Cc1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C9H6BrF3O/c1-4(14)2-5-3-6(11)9(13)7(10)8(5)12/h3H,2H2,1H3
InChIKeyCSTREPXXVYGEEP-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008
2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid
CID 117335713
1-(3-bromo-2-fluoro-5-methylphenyl)propan-2-one
CID 84704825
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
1-[2,3-difluoro-5-(1-fluoroethyl)phenyl]propan-2-one
CID 84681626
2-(2,3,4,5-tetrafluorophenyl)acetic acid
CID 18625682
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978
(3-bromo-2,4,5-trifluorophenyl)methanesulfonyl chloride
CID 117117336
1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
1-(2,6-dibromo-3,4-difluorophenyl)ethanone
CID 119010401
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
1-(2,3,6-trifluoro-5-hydroxyphenyl)propan-2-one
CID 117292301

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one?
The IUPAC name of 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one (CID 117115023) is 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one?
The canonical SMILES for 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one is CC(=O)Cc1cc(F)c(F)c(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one?
The InChIKey is CSTREPXXVYGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O/c1-4(14)2-5-3-6(11)9(13)7(10)8(5)12/h3H,2H2,1H3.
What are the key properties of 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one?
1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one has a molecular weight of 267.04 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one is sourced from PubChem (CID 117115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).