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

C10H18F2N2O — CID 175926161

IUPAC1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea
SMILESC=CCC(CCC(F)F)NC(=O)NCC
InChIInChI=1S/C10H18F2N2O/c1-3-5-8(6-7-9(11)12)14-10(15)13-4-2/h3,8-9H,1,4-7H2,2H3,(H2,13,14,15)
InChIKeyBRNJFCAWFAIGRJ-UHFFFAOYSA-N
MW220.26 g/mol
LogP2.30
Rot. Bonds7

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

1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea (PubChem CID 175926161) has the molecular formula C10H18F2N2O and a molecular weight of 220.26 g/mol. Its IUPAC name is 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea
PubChem CID175926161
Molecular FormulaC10H18F2N2O
Molecular Weight220.26 g/mol
Exact Mass220.14
IUPAC Name1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea
SMILESC=CCC(CCC(F)F)NC(=O)NCC
InChIInChI=1S/C10H18F2N2O/c1-3-5-8(6-7-9(11)12)14-10(15)13-4-2/h3,8-9H,1,4-7H2,2H3,(H2,13,14,15)
InChIKeyBRNJFCAWFAIGRJ-UHFFFAOYSA-N
XLogP2.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-3,3-difluorocyclohexyl]-3-prop-2-enylurea
CID 164637432
1-Oct-2-enyl-3-(trifluoromethyl)urea
CID 54230568
1-Pent-1-en-3-yl-3-(2,2,2-trifluoroethyl)urea
CID 156091404
1-Hex-1-en-3-yl-3-(2,2,2-trifluoroethyl)urea
CID 156091561
1-Ethyl-3-(1-fluoropent-4-en-2-yl)urea
CID 163278546
1-(7,7-Difluorooct-1-en-4-yl)-3-ethylurea;ethane
CID 163278702
1-(7,7-Difluorooct-1-en-4-yl)-3-ethylurea
CID 163278703
1-Ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea
CID 163278773
1-(6,6-Difluorohept-1-en-4-yl)-3-ethylurea;ethane
CID 163278862
1-(6,6-Difluorohept-1-en-4-yl)-3-ethylurea
CID 163278863
1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
CID 163278871
1-[(4S)-7,7-difluorooct-1-en-4-yl]-3-ethylurea
CID 167047213

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea?
The IUPAC name of 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea (CID 175926161) is 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea.
What is the SMILES notation for 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea?
The canonical SMILES for 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea is C=CCC(CCC(F)F)NC(=O)NCC.
What is the InChIKey of 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea?
The InChIKey is BRNJFCAWFAIGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O/c1-3-5-8(6-7-9(11)12)14-10(15)13-4-2/h3,8-9H,1,4-7H2,2H3,(H2,13,14,15).
What are the key properties of 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea?
1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea has a molecular weight of 220.26 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-difluorohept-1-en-4-yl)-3-ethylurea is sourced from PubChem (CID 175926161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).