1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one

C8H9ClF2N2O — CID 114529640

IUPAC1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O/c1-13-5-4-12-7(13)3-2-6(14)8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyLROGCINOQPMQPC-UHFFFAOYSA-N
MW222.62 g/mol
LogP1.75
Rot. Bonds4

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

1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 114529640) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
PubChem CID114529640
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O/c1-13-5-4-12-7(13)3-2-6(14)8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyLROGCINOQPMQPC-UHFFFAOYSA-N
XLogP1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114533351
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114529670
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol
CID 114529850
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
1-(1-aminocyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533271
3-(1-methylimidazol-2-yl)propan-1-ol;trifluoromethanesulfonic acid
CID 174876440
1-(1-methylimidazol-2-yl)-4-propylheptan-3-one
CID 115811810
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one (CID 114529640) is 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one is Cn1ccnc1CCC(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is LROGCINOQPMQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c1-13-5-4-12-7(13)3-2-6(14)8(9,10)11/h4-5H,2-3H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one?
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 222.62 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 114529640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).