1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile

C14H15F2NO2S — CID 65016683

IUPAC1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile
SMILESCC(C)C1CC(C#N)(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO2S/c1-9(2)10-6-14(7-10,8-17)20(18,19)11-3-4-12(15)13(16)5-11/h3-5,9-10H,6-7H2,1-2H3
InChIKeyHWLDIMLDYCBUMF-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.07
Rot. Bonds3

About 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile

1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile (PubChem CID 65016683) has the molecular formula C14H15F2NO2S and a molecular weight of 299.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile
PubChem CID65016683
Molecular FormulaC14H15F2NO2S
Molecular Weight299.34 g/mol
Exact Mass299.08
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile
SMILESCC(C)C1CC(C#N)(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO2S/c1-9(2)10-6-14(7-10,8-17)20(18,19)11-3-4-12(15)13(16)5-11/h3-5,9-10H,6-7H2,1-2H3
InChIKeyHWLDIMLDYCBUMF-UHFFFAOYSA-N
XLogP3.07
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64998040
1-(4-methoxyphenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile
CID 65017385
3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile
CID 117037563
1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
CID 64997987
1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64997986
1-(3-fluorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 116855146
N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide
CID 3274556
2-(3,4-difluorophenyl)sulfonyl-3-methylhexanenitrile
CID 107886675
1-(4-fluorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile
CID 65016673
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
3-(3,4-difluorophenyl)sulfonylbutan-2-amine
CID 64644470
3-cyano-N-(2,2-dimethylcyclopropyl)-4-fluorobenzenesulfonamide
CID 55172697

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile (CID 65016683) is 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile is CC(C)C1CC(C#N)(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile?
The InChIKey is HWLDIMLDYCBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2S/c1-9(2)10-6-14(7-10,8-17)20(18,19)11-3-4-12(15)13(16)5-11/h3-5,9-10H,6-7H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile?
1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile has a molecular weight of 299.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-3-propan-2-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65016683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).