N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide

C13H16F9NO2S — CID 88895269

IUPACN-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide
SMILESCC(C)=CC(=C(C)C)S(=O)(=O)NC(F)(F)C(C(F)F)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H16F9NO2S/c1-6(2)5-8(7(3)4)26(24,25)23-13(21,22)11(9(14)15,10(16)17)12(18,19)20/h5,9-10,23H,1-4H3
InChIKeyOQEKXUXANLXZQO-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.84
Rot. Bonds7

About N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide

N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide (PubChem CID 88895269) has the molecular formula C13H16F9NO2S and a molecular weight of 421.33 g/mol. Its IUPAC name is N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide.

Molecular Properties

Compound NameN-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide
PubChem CID88895269
Molecular FormulaC13H16F9NO2S
Molecular Weight421.33 g/mol
Exact Mass421.08
IUPAC NameN-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide
SMILESCC(C)=CC(=C(C)C)S(=O)(=O)NC(F)(F)C(C(F)F)(C(F)F)C(F)(F)F
InChIInChI=1S/C13H16F9NO2S/c1-6(2)5-8(7(3)4)26(24,25)23-13(21,22)11(9(14)15,10(16)17)12(18,19)20/h5,9-10,23H,1-4H3
InChIKeyOQEKXUXANLXZQO-UHFFFAOYSA-N
XLogP4.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide?
The IUPAC name of N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide (CID 88895269) is N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide.
What is the SMILES notation for N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide?
The canonical SMILES for N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide is CC(C)=CC(=C(C)C)S(=O)(=O)NC(F)(F)C(C(F)F)(C(F)F)C(F)(F)F.
What is the InChIKey of N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide?
The InChIKey is OQEKXUXANLXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9NO2S/c1-6(2)5-8(7(3)4)26(24,25)23-13(21,22)11(9(14)15,10(16)17)12(18,19)20/h5,9-10,23H,1-4H3.
What are the key properties of N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide?
N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide has a molecular weight of 421.33 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(difluoromethyl)-1,1,3,3,3-pentafluoropropyl]-2,5-dimethylhexa-2,4-diene-3-sulfonamide is sourced from PubChem (CID 88895269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).