1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile

C13H13F2NS — CID 84804458

IUPAC1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(SCC(F)F)cc2)CCC1
InChIInChI=1S/C13H13F2NS/c14-12(15)8-17-11-4-2-10(3-5-11)13(9-16)6-1-7-13/h2-5,12H,1,6-8H2
InChIKeyDVPANJWRBJGRQI-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.99
Rot. Bonds4

About 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile

1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 84804458) has the molecular formula C13H13F2NS and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile
PubChem CID84804458
Molecular FormulaC13H13F2NS
Molecular Weight253.32 g/mol
Exact Mass253.07
IUPAC Name1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(SCC(F)F)cc2)CCC1
InChIInChI=1S/C13H13F2NS/c14-12(15)8-17-11-4-2-10(3-5-11)13(9-16)6-1-7-13/h2-5,12H,1,6-8H2
InChIKeyDVPANJWRBJGRQI-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
CID 84804939
1-[4-(1-aminoethyl)phenyl]cyclobutane-1-carbonitrile
CID 58298466
1-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carbonitrile
CID 84776318
1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
CID 54110303
4-(2,2-difluoroethylsulfanyl)benzaldehyde
CID 84670647
1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile
CID 66748522
1-(4-amino-3-methylsulfanylphenyl)cyclobutane-1-carbonitrile
CID 116998573
1-[4-(trifluoromethylamino)phenyl]cyclopentane-1-carbonitrile
CID 176550166
1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropane-1-carbonitrile
CID 116992089
[4-(1-cyanocyclopentyl)phenyl]boronic acid
CID 75485914
1-(4-cyclopropylphenyl)cyclopentane-1-carbonitrile
CID 117047053
1-[4-(2-methylpropoxy)phenyl]cyclohexane-1-carbonitrile
CID 28937692

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile (CID 84804458) is 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile is N#CC1(c2ccc(SCC(F)F)cc2)CCC1.
What is the InChIKey of 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is DVPANJWRBJGRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NS/c14-12(15)8-17-11-4-2-10(3-5-11)13(9-16)6-1-7-13/h2-5,12H,1,6-8H2.
What are the key properties of 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile?
1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 253.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethylsulfanyl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 84804458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).