[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate

C15H16F3NO3S — CID 174961456

IUPAC[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C15H16F3NO3S/c1-10-2-4-11(5-3-10)12-6-7-14(13(8-12)9-19)22-23(20,21)15(16,17)18/h6-8,10-11H,2-5H2,1H3
InChIKeyHQDIAWSUOQDBOR-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.08
Rot. Bonds3

About [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate

[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 174961456) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID174961456
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C15H16F3NO3S/c1-10-2-4-11(5-3-10)12-6-7-14(13(8-12)9-19)22-23(20,21)15(16,17)18/h6-8,10-11H,2-5H2,1H3
InChIKeyHQDIAWSUOQDBOR-UHFFFAOYSA-N
XLogP4.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
CID 174961403
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
CID 164528977
2-hydroxy-4-(4-methylcyclohexyl)benzonitrile
CID 59903003
[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
CID 89022752
[2-cyano-4-(5-methyl-1,3-thiazol-2-yl)phenyl] trifluoromethanesulfonate
CID 89022753
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate (CID 174961456) is [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate is CC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1.
What is the InChIKey of [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is HQDIAWSUOQDBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-10-2-4-11(5-3-10)12-6-7-14(13(8-12)9-19)22-23(20,21)15(16,17)18/h6-8,10-11H,2-5H2,1H3.
What are the key properties of [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate?
[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 347.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 174961456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).