1-(3-bromophenyl)-1-fluoropropan-2-one

C9H8BrFO — CID 89296594

IUPAC1-(3-bromophenyl)-1-fluoropropan-2-one
SMILESCC(=O)C(F)c1cccc(Br)c1
InChIInChI=1S/C9H8BrFO/c1-6(12)9(11)7-3-2-4-8(10)5-7/h2-5,9H,1H3
InChIKeyWYMPYFIVOLTYIQ-UHFFFAOYSA-N
MW231.06 g/mol
LogP3.05
Rot. Bonds2

About 1-(3-bromophenyl)-1-fluoropropan-2-one

1-(3-bromophenyl)-1-fluoropropan-2-one (PubChem CID 89296594) has the molecular formula C9H8BrFO and a molecular weight of 231.06 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-fluoropropan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-fluoropropan-2-one
PubChem CID89296594
Molecular FormulaC9H8BrFO
Molecular Weight231.06 g/mol
Exact Mass229.97
IUPAC Name1-(3-bromophenyl)-1-fluoropropan-2-one
SMILESCC(=O)C(F)c1cccc(Br)c1
InChIInChI=1S/C9H8BrFO/c1-6(12)9(11)7-3-2-4-8(10)5-7/h2-5,9H,1H3
InChIKeyWYMPYFIVOLTYIQ-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
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3-(3-bromophenyl)-2-methylbutanoic acid
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CID 116942287
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
1-(3-bromophenyl)-2,2-difluoroethanamine
CID 84699210
(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-fluoropropan-2-one?
The IUPAC name of 1-(3-bromophenyl)-1-fluoropropan-2-one (CID 89296594) is 1-(3-bromophenyl)-1-fluoropropan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-1-fluoropropan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-1-fluoropropan-2-one is CC(=O)C(F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-fluoropropan-2-one?
The InChIKey is WYMPYFIVOLTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO/c1-6(12)9(11)7-3-2-4-8(10)5-7/h2-5,9H,1H3.
What are the key properties of 1-(3-bromophenyl)-1-fluoropropan-2-one?
1-(3-bromophenyl)-1-fluoropropan-2-one has a molecular weight of 231.06 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-fluoropropan-2-one is sourced from PubChem (CID 89296594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).