1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide

C12H17F3N2OS — CID 106428533

IUPAC1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCSC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H17F3N2OS/c13-12(14,15)19-8-7-17-10(18)11(9-16)5-3-1-2-4-6-11/h1-8H2,(H,17,18)
InChIKeyFZHQCAIKWCXORR-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.22
Rot. Bonds4

About 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide

1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide (PubChem CID 106428533) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
PubChem CID106428533
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCCSC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H17F3N2OS/c13-12(14,15)19-8-7-17-10(18)11(9-16)5-3-1-2-4-6-11/h1-8H2,(H,17,18)
InChIKeyFZHQCAIKWCXORR-UHFFFAOYSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 113233756
1-cyano-N-(2-methylsulfanylethyl)cyclohexane-1-carboxamide
CID 61461120
1-cyano-N-(3-cyclopropylpropyl)cyclopentane-1-carboxamide
CID 115635940
methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate
CID 60584075
1-cyano-N-[(1-hydroxycycloheptyl)methyl]cyclopentane-1-carboxamide
CID 111428584
1-cyano-N-(2-methylsulfinylethyl)cyclopentane-1-carboxamide
CID 115631260
2-[(1-cyanocyclopentanecarbonyl)amino]ethyl carbamate
CID 83211898
1-cyano-N-(4-methylpentyl)cyclopentane-1-carboxamide
CID 60738598
1-cyano-N-(2,2-difluoro-3-hydroxypropyl)cyclobutane-1-carboxamide
CID 104857177
1-cyano-N-[2-(methylsulfamoyl)ethyl]cyclobutane-1-carboxamide
CID 102685121
1-cyano-N-(2-prop-2-enoxyethyl)cyclohexane-1-carboxamide
CID 113362898
1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide
CID 107853097

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide (CID 106428533) is 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide is N#CC1(C(=O)NCCSC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide?
The InChIKey is FZHQCAIKWCXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c13-12(14,15)19-8-7-17-10(18)11(9-16)5-3-1-2-4-6-11/h1-8H2,(H,17,18).
What are the key properties of 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide?
1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide has a molecular weight of 294.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 106428533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).