1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one

C13H14ClFO — CID 114473716

IUPAC1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO/c1-9(2)6-7-11(16)8-10-4-3-5-12(14)13(10)15/h3-5H,1,6-8H2,2H3
InChIKeyFOFVGQHBSKCHCO-UHFFFAOYSA-N
MW240.70 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one

1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one (PubChem CID 114473716) has the molecular formula C13H14ClFO and a molecular weight of 240.70 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
PubChem CID114473716
Molecular FormulaC13H14ClFO
Molecular Weight240.70 g/mol
Exact Mass240.07
IUPAC Name1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO/c1-9(2)6-7-11(16)8-10-4-3-5-12(14)13(10)15/h3-5H,1,6-8H2,2H3
InChIKeyFOFVGQHBSKCHCO-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 53.95
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-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
5-chloro-1-(3-chloro-2-fluorophenyl)pentan-2-one
CID 102857222
1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
CID 102865728
1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one
CID 115802901
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102617799
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
1-(3-chloro-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 82801940
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
1-tert-butylsulfanyl-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102857199
1-(2-bromo-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 82803394
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one (CID 114473716) is 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one is C=C(C)CCC(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one?
The InChIKey is FOFVGQHBSKCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO/c1-9(2)6-7-11(16)8-10-4-3-5-12(14)13(10)15/h3-5H,1,6-8H2,2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one?
1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one has a molecular weight of 240.70 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one is sourced from PubChem (CID 114473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).