methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid

C15H18F3NO2S — CID 67054670

IUPACmethyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESCN(C(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2S/c1-19(14(20)21)11-5-7-12(8-6-11)22-13-4-2-3-10(9-13)15(16,17)18/h2-4,9,11-12H,5-8H2,1H3,(H,20,21)
InChIKeyNWTYWCNFLIJBHT-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.72
Rot. Bonds3

About methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid

methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (PubChem CID 67054670) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
PubChem CID67054670
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Namemethyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESCN(C(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2S/c1-19(14(20)21)11-5-7-12(8-6-11)22-13-4-2-3-10(9-13)15(16,17)18/h2-4,9,11-12H,5-8H2,1H3,(H,20,21)
InChIKeyNWTYWCNFLIJBHT-UHFFFAOYSA-N
XLogP4.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The IUPAC name of methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (CID 67054670) is methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.
What is the SMILES notation for methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The canonical SMILES for methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is CN(C(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The InChIKey is NWTYWCNFLIJBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-19(14(20)21)11-5-7-12(8-6-11)22-13-4-2-3-10(9-13)15(16,17)18/h2-4,9,11-12H,5-8H2,1H3,(H,20,21).
What are the key properties of methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid has a molecular weight of 333.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).