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

C14H23F3N2OS — CID 163294653

IUPACN-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCC1CCC(CC#N)(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2OS/c1-12(2,3)21(20)19-10-11-4-6-13(7-5-11,8-9-18)14(15,16)17/h11,19H,4-8,10H2,1-3H3
InChIKeyYTWBQDKWRVZNEU-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.69
Rot. Bonds4

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

N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 163294653) has the molecular formula C14H23F3N2OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID163294653
Molecular FormulaC14H23F3N2OS
Molecular Weight324.41 g/mol
Exact Mass324.15
IUPAC NameN-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCC1CCC(CC#N)(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2OS/c1-12(2,3)21(20)19-10-11-4-6-13(7-5-11,8-9-18)14(15,16)17/h11,19H,4-8,10H2,1-3H3
InChIKeyYTWBQDKWRVZNEU-UHFFFAOYSA-N
XLogP3.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
CID 163294920
(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-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
CID 167064890
(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
tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium
CID 174145795
Amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium
CID 175726885
(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen
CID 178159945

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide (CID 163294653) is N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCC1CCC(CC#N)(C(F)(F)F)CC1.
What is the InChIKey of N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YTWBQDKWRVZNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2OS/c1-12(2,3)21(20)19-10-11-4-6-13(7-5-11,8-9-18)14(15,16)17/h11,19H,4-8,10H2,1-3H3.
What are the key properties of N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide?
N-[[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 324.41 g/mol, XLogP of 3.69, 4 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]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163294653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).