N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide

C13H19F2NO — CID 166927491

IUPACN-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(C)=C/C=C(\C)CNC(=O)C1CC(F)(F)C1
InChIInChI=1S/C13H19F2NO/c1-9(2)4-5-10(3)8-16-12(17)11-6-13(14,15)7-11/h4-5,11H,6-8H2,1-3H3,(H,16,17)/b10-5+
InChIKeyYFOOIAGKGMTHGB-BJMVGYQFSA-N
MW243.30 g/mol
LogP3.06
Rot. Bonds4

About N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide

N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 166927491) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID166927491
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC NameN-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(C)=C/C=C(\C)CNC(=O)C1CC(F)(F)C1
InChIInChI=1S/C13H19F2NO/c1-9(2)4-5-10(3)8-16-12(17)11-6-13(14,15)7-11/h4-5,11H,6-8H2,1-3H3,(H,16,17)/b10-5+
InChIKeyYFOOIAGKGMTHGB-BJMVGYQFSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide (CID 166927491) is N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide is CC(C)=C/C=C(\C)CNC(=O)C1CC(F)(F)C1.
What is the InChIKey of N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is YFOOIAGKGMTHGB-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9(2)4-5-10(3)8-16-12(17)11-6-13(14,15)7-11/h4-5,11H,6-8H2,1-3H3,(H,16,17)/b10-5+.
What are the key properties of N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 243.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2,5-dimethylhexa-2,4-dienyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 166927491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).