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

C8H11ClF2N2O — CID 114529850

IUPAC1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1CCC(O)C(F)(F)Cl
InChIInChI=1S/C8H11ClF2N2O/c1-13-5-4-12-7(13)3-2-6(14)8(9,10)11/h4-6,14H,2-3H2,1H3
InChIKeyAPPCPPAUBIANDZ-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.55
Rot. Bonds4

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

1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol (PubChem CID 114529850) has the molecular formula C8H11ClF2N2O and a molecular weight of 224.64 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol
PubChem CID114529850
Molecular FormulaC8H11ClF2N2O
Molecular Weight224.64 g/mol
Exact Mass224.05
IUPAC Name1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1CCC(O)C(F)(F)Cl
InChIInChI=1S/C8H11ClF2N2O/c1-13-5-4-12-7(13)3-2-6(14)8(9,10)11/h4-6,14H,2-3H2,1H3
InChIKeyAPPCPPAUBIANDZ-UHFFFAOYSA-N
XLogP1.55
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
2-fluoro-4-(1-methylimidazol-2-yl)butan-1-amine
CID 114533122
1-(1-methylimidazol-2-yl)heptane-3,4-diol
CID 103455046
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529640
5,6,6-trimethyl-1-(1-methylimidazol-2-yl)heptan-3-ol
CID 115838049
7-(1-methylimidazol-2-yl)heptan-3-ol
CID 114532166
1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-amine
CID 103517203
3-(1-methylimidazol-2-yl)-1-pyridin-4-ylpropan-1-ol
CID 114529061
1-cyclopentyl-5-(1-methylimidazol-2-yl)pentan-3-ol
CID 115838050
1-(3,5-difluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-ol
CID 114529701
1,1,1-trifluoro-4-(1-methylimidazol-2-yl)-N-propylbutan-2-amine
CID 105049992
1-(6-chloro-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529824

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol?
The IUPAC name of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol (CID 114529850) is 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol.
What is the SMILES notation for 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol?
The canonical SMILES for 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol is Cn1ccnc1CCC(O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol?
The InChIKey is APPCPPAUBIANDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2N2O/c1-13-5-4-12-7(13)3-2-6(14)8(9,10)11/h4-6,14H,2-3H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol?
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-ol has a molecular weight of 224.64 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 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-ol is sourced from PubChem (CID 114529850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).