N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide

C13H21F3N2OS — CID 163294920

IUPACN-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1CCC(CC#N)(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2OS/c1-11(2,3)20(19)18-10-4-6-12(7-5-10,8-9-17)13(14,15)16/h10,18H,4-8H2,1-3H3
InChIKeyMJBJMVXHHSHSPM-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.44
Rot. Bonds3

About N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide

N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide (PubChem CID 163294920) has the molecular formula C13H21F3N2OS and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
PubChem CID163294920
Molecular FormulaC13H21F3N2OS
Molecular Weight310.38 g/mol
Exact Mass310.13
IUPAC NameN-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1CCC(CC#N)(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2OS/c1-11(2,3)20(19)18-10-4-6-12(7-5-10,8-9-17)13(14,15)16/h10,18H,4-8H2,1-3H3
InChIKeyMJBJMVXHHSHSPM-UHFFFAOYSA-N
XLogP3.44
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide (CID 163294920) is N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1CCC(CC#N)(C(F)(F)F)CC1.
What is the InChIKey of N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MJBJMVXHHSHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-11(2,3)20(19)18-10-4-6-12(7-5-10,8-9-17)13(14,15)16/h10,18H,4-8H2,1-3H3.
What are the key properties of N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 310.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163294920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).