1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one

C15H16BrFO — CID 103457735

IUPAC1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
SMILESO=C(C=C1CCCCC1)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/h4,7-9H,1-3,5-6,10H2
InChIKeyQBJWCPKVHZDZGD-UHFFFAOYSA-N
MW311.19 g/mol
LogP4.59
Rot. Bonds3

About 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one

1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one (PubChem CID 103457735) has the molecular formula C15H16BrFO and a molecular weight of 311.19 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
PubChem CID103457735
Molecular FormulaC15H16BrFO
Molecular Weight311.19 g/mol
Exact Mass310.04
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
SMILESO=C(C=C1CCCCC1)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/h4,7-9H,1-3,5-6,10H2
InChIKeyQBJWCPKVHZDZGD-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 103454108
1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
CID 116659615
2-(2-bromo-3-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447641
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410
2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750542
1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565615
1-[1-(aminomethyl)cyclobutyl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116600438
2-(2-bromo-3-fluorophenyl)-1-(1,2,3,4-tetrahydroquinolin-5-yl)ethanone
CID 116610473
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
1-(2-bromo-3-fluorophenyl)-3-(cyclopentylamino)propan-2-one
CID 116559142
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one (CID 103457735) is 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one is O=C(C=C1CCCCC1)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one?
The InChIKey is QBJWCPKVHZDZGD-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/h4,7-9H,1-3,5-6,10H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one?
1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one has a molecular weight of 311.19 g/mol, XLogP of 4.59, 3 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-cyclohexylidenepropan-2-one is sourced from PubChem (CID 103457735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).