1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea

C13H23FN2O — CID 123404972

IUPAC1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea
SMILESCCC(=CC=C(C)F)C(CC)N(C)C(=O)NC
InChIInChI=1S/C13H23FN2O/c1-6-11(9-8-10(3)14)12(7-2)16(5)13(17)15-4/h8-9,12H,6-7H2,1-5H3,(H,15,17)
InChIKeyRTDQPNZOCQQJCN-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea

1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea (PubChem CID 123404972) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea.

Molecular Properties

Compound Name1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea
PubChem CID123404972
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea
SMILESCCC(=CC=C(C)F)C(CC)N(C)C(=O)NC
InChIInChI=1S/C13H23FN2O/c1-6-11(9-8-10(3)14)12(7-2)16(5)13(17)15-4/h8-9,12H,6-7H2,1-5H3,(H,15,17)
InChIKeyRTDQPNZOCQQJCN-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea
CID 5310788
1-(2-Fluoroethyl)-3-(3-methylcyclopent-2-en-1-yl)urea
CID 25052105
1-(2-Fluoroethyl)-3-(2-methylcyclohex-2-en-1-yl)urea
CID 25052108
1-(2-Ethylcyclohex-2-en-1-yl)-3-(2-fluoroethyl)urea
CID 25052109
1-(2-Fluoroethyl)-3-(3-methylcyclohex-2-en-1-yl)urea
CID 25052110
1-(3-Ethylcyclohex-2-en-1-yl)-3-(2-fluoroethyl)urea
CID 25052111
1-Carbamoyl-1-ethyl-3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]urea
CID 89639819
(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea
CID 126763028
1-(2-Fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea
CID 137427175
1-tert-butyl-1-[(2Z)-2-ethyl-3-fluoropenta-2,4-dienyl]-3-[(Z)-2-methylidenepent-3-enyl]urea
CID 137533283
(6-Fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea
CID 163975649

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea?
The IUPAC name of 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea (CID 123404972) is 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea.
What is the SMILES notation for 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea?
The canonical SMILES for 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea is CCC(=CC=C(C)F)C(CC)N(C)C(=O)NC.
What is the InChIKey of 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea?
The InChIKey is RTDQPNZOCQQJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-6-11(9-8-10(3)14)12(7-2)16(5)13(17)15-4/h8-9,12H,6-7H2,1-5H3,(H,15,17).
What are the key properties of 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea?
1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea has a molecular weight of 242.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea is sourced from PubChem (CID 123404972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).