1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane

C13H26F2N2O — CID 163278702

IUPAC1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane
SMILESC=CCC(CCC(C)(F)F)NC(=O)NCC.CC
InChIInChI=1S/C11H20F2N2O.C2H6/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2;1-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16);1-2H3
InChIKeyITCQUWCWJDWZRG-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.71
Rot. Bonds7

About 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane

1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane (PubChem CID 163278702) has the molecular formula C13H26F2N2O and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane.

Molecular Properties

Compound Name1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane
PubChem CID163278702
Molecular FormulaC13H26F2N2O
Molecular Weight264.36 g/mol
Exact Mass264.20
IUPAC Name1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane
SMILESC=CCC(CCC(C)(F)F)NC(=O)NCC.CC
InChIInChI=1S/C11H20F2N2O.C2H6/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2;1-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16);1-2H3
InChIKeyITCQUWCWJDWZRG-UHFFFAOYSA-N
XLogP3.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane?
The IUPAC name of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane (CID 163278702) is 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane.
What is the SMILES notation for 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane?
The canonical SMILES for 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane is C=CCC(CCC(C)(F)F)NC(=O)NCC.CC.
What is the InChIKey of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane?
The InChIKey is ITCQUWCWJDWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O.C2H6/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2;1-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16);1-2H3.
What are the key properties of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane?
1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane has a molecular weight of 264.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea;ethane is sourced from PubChem (CID 163278702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).