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

C12H19F3N2OS — CID 167064890

IUPACN-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1CCC(C#N)(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2OS/c1-10(2,3)19(18)17-9-4-6-11(8-16,7-5-9)12(13,14)15/h9,17H,4-7H2,1-3H3
InChIKeyWMEUZNZZVLGXBC-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.05
Rot. Bonds2

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

N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide (PubChem CID 167064890) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
PubChem CID167064890
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1CCC(C#N)(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2OS/c1-10(2,3)19(18)17-9-4-6-11(8-16,7-5-9)12(13,14)15/h9,17H,4-7H2,1-3H3
InChIKeyWMEUZNZZVLGXBC-UHFFFAOYSA-N
XLogP3.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 157031595
N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
CID 163294653
N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
CID 163294920
4-(Tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 163295533
(R)-N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 163816813
N-[(S)-cyano-[4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
CID 166454667
(S)-N-((S)-Cyano(4,4-difluorocyclohexyl)methyl)-2-methylpropane-2-sulfinamide
CID 166822416
N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 167245879
(S)-N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 170340275
N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 170409232
Tert-butyl-[[cyano-(4,4-difluorocyclohexyl)methyl]amino]-oxidosulfanium
CID 173979421
N-[(S)-cyano-(4,4-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 173979423

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide (CID 167064890) is N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1CCC(C#N)(C(F)(F)F)CC1.
What is the InChIKey of N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WMEUZNZZVLGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-10(2,3)19(18)17-9-4-6-11(8-16,7-5-9)12(13,14)15/h9,17H,4-7H2,1-3H3.
What are the key properties of N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 296.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167064890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).