4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide

C13H23F3N2OS — CID 106428319

IUPAC4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCSC(F)(F)F)C1(C)C
InChIInChI=1S/C13H23F3N2OS/c1-8-10(17)5-4-9(12(8,2)3)11(19)18-6-7-20-13(14,15)16/h8-10H,4-7,17H2,1-3H3,(H,18,19)
InChIKeyYLXNJDXVMKDBSV-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide

4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 106428319) has the molecular formula C13H23F3N2OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
PubChem CID106428319
Molecular FormulaC13H23F3N2OS
Molecular Weight312.40 g/mol
Exact Mass312.15
IUPAC Name4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCSC(F)(F)F)C1(C)C
InChIInChI=1S/C13H23F3N2OS/c1-8-10(17)5-4-9(12(8,2)3)11(19)18-6-7-20-13(14,15)16/h8-10H,4-7,17H2,1-3H3,(H,18,19)
InChIKeyYLXNJDXVMKDBSV-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide (CID 106428319) is 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)NCCSC(F)(F)F)C1(C)C.
What is the InChIKey of 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is YLXNJDXVMKDBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2OS/c1-8-10(17)5-4-9(12(8,2)3)11(19)18-6-7-20-13(14,15)16/h8-10H,4-7,17H2,1-3H3,(H,18,19).
What are the key properties of 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2,3-trimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 106428319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).