2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile

C14H15F2NOS — CID 64691937

IUPAC2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C14H15F2NOS/c1-9-2-3-10(8-17)13(6-9)19(18)14-7-11(15)4-5-12(14)16/h4-5,7,9-10,13H,2-3,6H2,1H3
InChIKeyDYGAFSGEBOFEHD-UHFFFAOYSA-N
MW283.34 g/mol
LogP3.40
Rot. Bonds2

About 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile

2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile (PubChem CID 64691937) has the molecular formula C14H15F2NOS and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile
PubChem CID64691937
Molecular FormulaC14H15F2NOS
Molecular Weight283.34 g/mol
Exact Mass283.08
IUPAC Name2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C14H15F2NOS/c1-9-2-3-10(8-17)13(6-9)19(18)14-7-11(15)4-5-12(14)16/h4-5,7,9-10,13H,2-3,6H2,1H3
InChIKeyDYGAFSGEBOFEHD-UHFFFAOYSA-N
XLogP3.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64689837
[2-(2,4-difluorophenyl)sulfinyl-4-methylcyclohexyl]methanamine
CID 81328856
2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile
CID 64690063
3-(2,5-difluorophenyl)sulfinyl-N-ethyl-2-methylcyclopentan-1-amine
CID 64905728
2-(2,5-difluorophenyl)sulfinyl-N-propylcyclohexan-1-amine
CID 64652067
2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64691075
4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile
CID 64690722
2-(2-methoxyphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64690027
2-(3,4-difluorophenyl)sulfinyl-4-methylcyclohexan-1-amine
CID 64653867
2-(2,5-dichlorophenyl)sulfinylcyclohexane-1-carbonitrile
CID 64690873
2-(4-fluorophenyl)sulfinylcycloheptane-1-carbonitrile
CID 64691072
2-(2-chlorophenyl)sulfinyl-4-ethylcyclohexane-1-carbonitrile
CID 64690449

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile (CID 64691937) is 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(S(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile?
The InChIKey is DYGAFSGEBOFEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NOS/c1-9-2-3-10(8-17)13(6-9)19(18)14-7-11(15)4-5-12(14)16/h4-5,7,9-10,13H,2-3,6H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile?
2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile has a molecular weight of 283.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfinyl-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).