N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide

C12H20F2N2OS — CID 170409232

IUPACN-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(C#N)C1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3
InChIKeyLBRRZBYRBKWYRM-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.76
Rot. Bonds3

About N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide

N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 170409232) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID170409232
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(C#N)C1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3
InChIKeyLBRRZBYRBKWYRM-UHFFFAOYSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide (CID 170409232) is N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(C#N)C1CCCC(F)(F)C1.
What is the InChIKey of N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LBRRZBYRBKWYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3.
What are the key properties of N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 278.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3,3-difluorocyclohexyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).