1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one

C9H7BrClFO — CID 84807672

IUPAC1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
SMILESCC(=O)Cc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C9H7BrClFO/c1-5(13)4-6-8(11)3-2-7(10)9(6)12/h2-3H,4H2,1H3
InChIKeyPIFUOUMRFOWGMG-UHFFFAOYSA-N
MW265.51 g/mol
LogP3.37
Rot. Bonds2

About 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one

1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one (PubChem CID 84807672) has the molecular formula C9H7BrClFO and a molecular weight of 265.51 g/mol. Its IUPAC name is 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
PubChem CID84807672
Molecular FormulaC9H7BrClFO
Molecular Weight265.51 g/mol
Exact Mass263.94
IUPAC Name1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
SMILESCC(=O)Cc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C9H7BrClFO/c1-5(13)4-6-8(11)3-2-7(10)9(6)12/h2-3H,4H2,1H3
InChIKeyPIFUOUMRFOWGMG-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-fluoro-6-hydroxyphenyl)propan-2-one
CID 83900104
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
O-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 117389548
2-(3-bromo-6-chloro-2-fluorophenyl)ethanol
CID 69129583
1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
N-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 84804790
1-(3-bromo-6-fluoro-2-hydroxyphenyl)propan-2-one
CID 83900120
3-(3-bromo-6-chloro-2-fluorophenyl)propanal
CID 117418213
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
1-(6-chloro-2-hydroxy-3-methylphenyl)propan-2-one
CID 84775039
1-bromo-4-chloro-2-fluoro-3-(3-fluoropropyl)benzene
CID 69129955

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one?
The IUPAC name of 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one (CID 84807672) is 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one is CC(=O)Cc1c(Cl)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one?
The InChIKey is PIFUOUMRFOWGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO/c1-5(13)4-6-8(11)3-2-7(10)9(6)12/h2-3H,4H2,1H3.
What are the key properties of 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one?
1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one has a molecular weight of 265.51 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one is sourced from PubChem (CID 84807672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).