cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate

C16H18Cl2F2N2O4 — CID 165114118

IUPACcyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate
SMILESC1=CCCC1.COC=O.NC(=O)C(F)(F)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H6Cl2F2N2O2.C5H8.C2H4O2/c10-4-1-5(11)3-6(2-4)15-8(17)9(12,13)7(14)16;1-2-4-5-3-1;1-4-2-3/h1-3H,(H2,14,16)(H,15,17);1-2H,3-5H2;2H,1H3
InChIKeyMNJIFEVGAYJQBV-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.57
Rot. Bonds4

About cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate

cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate (PubChem CID 165114118) has the molecular formula C16H18Cl2F2N2O4 and a molecular weight of 411.23 g/mol. Its IUPAC name is cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate.

Molecular Properties

Compound Namecyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate
PubChem CID165114118
Molecular FormulaC16H18Cl2F2N2O4
Molecular Weight411.23 g/mol
Exact Mass410.06
IUPAC Namecyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate
SMILESC1=CCCC1.COC=O.NC(=O)C(F)(F)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H6Cl2F2N2O2.C5H8.C2H4O2/c10-4-1-5(11)3-6(2-4)15-8(17)9(12,13)7(14)16;1-2-4-5-3-1;1-4-2-3/h1-3H,(H2,14,16)(H,15,17);1-2H,3-5H2;2H,1H3
InChIKeyMNJIFEVGAYJQBV-UHFFFAOYSA-N
XLogP3.57
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate?
The IUPAC name of cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate (CID 165114118) is cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate.
What is the SMILES notation for cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate?
The canonical SMILES for cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate is C1=CCCC1.COC=O.NC(=O)C(F)(F)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate?
The InChIKey is MNJIFEVGAYJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2N2O2.C5H8.C2H4O2/c10-4-1-5(11)3-6(2-4)15-8(17)9(12,13)7(14)16;1-2-4-5-3-1;1-4-2-3/h1-3H,(H2,14,16)(H,15,17);1-2H,3-5H2;2H,1H3.
What are the key properties of cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate?
cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate has a molecular weight of 411.23 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentene;N'-(3,5-dichlorophenyl)-2,2-difluoropropanediamide;methyl formate is sourced from PubChem (CID 165114118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).