1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one

C14H14ClFN2O — CID 114529485

IUPAC1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O/c1-18-7-6-17-14(18)5-4-12(19)8-10-2-3-11(16)9-13(10)15/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyZSGVAJWSUIMCRZ-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.96
Rot. Bonds5

About 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one

1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 114529485) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
PubChem CID114529485
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O/c1-18-7-6-17-14(18)5-4-12(19)8-10-2-3-11(16)9-13(10)15/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyZSGVAJWSUIMCRZ-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529460
1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105088436
1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529555
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
1-(2-chloro-4-fluorophenyl)-5-hydroxypentan-2-one
CID 106677431
2-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 110488866
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811684
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529640
1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 55163719
1-(4-chloro-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 107996510

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one (CID 114529485) is 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one is Cn1ccnc1CCC(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is ZSGVAJWSUIMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-18-7-6-17-14(18)5-4-12(19)8-10-2-3-11(16)9-13(10)15/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 280.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 114529485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).