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

C11H20F2N2O — CID 163278703

IUPAC1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea
SMILESC=CCC(CCC(C)(F)F)NC(=O)NCC
InChIInChI=1S/C11H20F2N2O/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16)
InChIKeyYKLLHZSBMRGHNR-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.69
Rot. Bonds7

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

1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea (PubChem CID 163278703) has the molecular formula C11H20F2N2O and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea
PubChem CID163278703
Molecular FormulaC11H20F2N2O
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea
SMILESC=CCC(CCC(C)(F)F)NC(=O)NCC
InChIInChI=1S/C11H20F2N2O/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16)
InChIKeyYKLLHZSBMRGHNR-UHFFFAOYSA-N
XLogP2.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.69
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?
The IUPAC name of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea (CID 163278703) is 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea.
What is the SMILES notation for 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea?
The canonical SMILES for 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea is C=CCC(CCC(C)(F)F)NC(=O)NCC.
What is the InChIKey of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea?
The InChIKey is YKLLHZSBMRGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O/c1-4-6-9(7-8-11(3,12)13)15-10(16)14-5-2/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea?
1-(7,7-difluorooct-1-en-4-yl)-3-ethylurea has a molecular weight of 234.29 g/mol, XLogP of 2.69, 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 is sourced from PubChem (CID 163278703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).