2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide

C10H12F4N2O2S — CID 151471864

IUPAC2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
SMILESNC(=O)C1CCC=CC1C(=O)NSC(F)(F)C(F)F
InChIInChI=1S/C10H12F4N2O2S/c11-9(12)10(13,14)19-16-8(18)6-4-2-1-3-5(6)7(15)17/h2,4-6,9H,1,3H2,(H2,15,17)(H,16,18)
InChIKeyPKQHURBTVMALTB-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.68
Rot. Bonds5

About 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide

2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide (PubChem CID 151471864) has the molecular formula C10H12F4N2O2S and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
PubChem CID151471864
Molecular FormulaC10H12F4N2O2S
Molecular Weight300.28 g/mol
Exact Mass300.06
IUPAC Name2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
SMILESNC(=O)C1CCC=CC1C(=O)NSC(F)(F)C(F)F
InChIInChI=1S/C10H12F4N2O2S/c11-9(12)10(13,14)19-16-8(18)6-4-2-1-3-5(6)7(15)17/h2,4-6,9H,1,3H2,(H2,15,17)(H,16,18)
InChIKeyPKQHURBTVMALTB-UHFFFAOYSA-N
XLogP1.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
The IUPAC name of 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide (CID 151471864) is 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide is NC(=O)C1CCC=CC1C(=O)NSC(F)(F)C(F)F.
What is the InChIKey of 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
The InChIKey is PKQHURBTVMALTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2S/c11-9(12)10(13,14)19-16-8(18)6-4-2-1-3-5(6)7(15)17/h2,4-6,9H,1,3H2,(H2,15,17)(H,16,18).
What are the key properties of 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide?
2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide has a molecular weight of 300.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide is sourced from PubChem (CID 151471864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).