1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane

C12H24F2N2O — CID 163278862

IUPAC1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane
SMILESC=CCC(CC(C)(F)F)NC(=O)NCC.CC
InChIInChI=1S/C10H18F2N2O.C2H6/c1-4-6-8(7-10(3,11)12)14-9(15)13-5-2;1-2/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15);1-2H3
InChIKeyDRGOZWBSJDDBHO-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.32
Rot. Bonds6

About 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane

1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane (PubChem CID 163278862) has the molecular formula C12H24F2N2O and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane.

Molecular Properties

Compound Name1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane
PubChem CID163278862
Molecular FormulaC12H24F2N2O
Molecular Weight250.33 g/mol
Exact Mass250.19
IUPAC Name1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane
SMILESC=CCC(CC(C)(F)F)NC(=O)NCC.CC
InChIInChI=1S/C10H18F2N2O.C2H6/c1-4-6-8(7-10(3,11)12)14-9(15)13-5-2;1-2/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15);1-2H3
InChIKeyDRGOZWBSJDDBHO-UHFFFAOYSA-N
XLogP3.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.32
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-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane?
The IUPAC name of 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane (CID 163278862) is 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane.
What is the SMILES notation for 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane?
The canonical SMILES for 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane is C=CCC(CC(C)(F)F)NC(=O)NCC.CC.
What is the InChIKey of 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane?
The InChIKey is DRGOZWBSJDDBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O.C2H6/c1-4-6-8(7-10(3,11)12)14-9(15)13-5-2;1-2/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15);1-2H3.
What are the key properties of 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane?
1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane has a molecular weight of 250.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluorohept-1-en-4-yl)-3-ethylurea;ethane is sourced from PubChem (CID 163278862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).