1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one

C15H16BrFO — CID 116659615

IUPAC1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
SMILESO=C(CC1=CCCCC1)Cc1cccc(F)c1Br
InChIInChI=1S/C15H16BrFO/c16-15-12(7-4-8-14(15)17)10-13(18)9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2
InChIKeyBMONKNPLHFKKBC-UHFFFAOYSA-N
MW311.19 g/mol
LogP4.59
Rot. Bonds4

About 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one

1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one (PubChem CID 116659615) has the molecular formula C15H16BrFO and a molecular weight of 311.19 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
PubChem CID116659615
Molecular FormulaC15H16BrFO
Molecular Weight311.19 g/mol
Exact Mass310.04
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
SMILESO=C(CC1=CCCCC1)Cc1cccc(F)c1Br
InChIInChI=1S/C15H16BrFO/c16-15-12(7-4-8-14(15)17)10-13(18)9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2
InChIKeyBMONKNPLHFKKBC-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-3-fluorophenyl)-3-(cyclopentylamino)propan-2-one
CID 116559142
1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
CID 103457735
N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine
CID 114153936
1-(cyclohexen-1-yl)-3-hydroxypropan-2-one
CID 130030095
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
1-(2-bromo-3-fluorophenyl)-3-(ethylamino)propan-2-one
CID 116562639
2-(2-bromo-3-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447641
N-[(2-bromophenyl)methyl]-2-(cyclohexen-1-yl)acetamide
CID 63563469
1-(cyclohexen-1-yl)-3-cyclopropylpropan-2-one
CID 116659708
1-[1-(aminomethyl)cyclobutyl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116600438
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one (CID 116659615) is 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one is O=C(CC1=CCCCC1)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one?
The InChIKey is BMONKNPLHFKKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFO/c16-15-12(7-4-8-14(15)17)10-13(18)9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one?
1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one has a molecular weight of 311.19 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one is sourced from PubChem (CID 116659615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).