1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea

C13H17FN2O — CID 143509226

IUPAC1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea
SMILESC=CC(=C)NC(=O)NC(C)C1=CCC(F)C=C1
InChIInChI=1S/C13H17FN2O/c1-4-9(2)15-13(17)16-10(3)11-5-7-12(14)8-6-11/h4-7,10,12H,1-2,8H2,3H3,(H2,15,16,17)
InChIKeyZHJJHVZGAJKPDW-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.60
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea

1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea (PubChem CID 143509226) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea
PubChem CID143509226
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea
SMILESC=CC(=C)NC(=O)NC(C)C1=CCC(F)C=C1
InChIInChI=1S/C13H17FN2O/c1-4-9(2)15-13(17)16-10(3)11-5-7-12(14)8-6-11/h4-7,10,12H,1-2,8H2,3H3,(H2,15,16,17)
InChIKeyZHJJHVZGAJKPDW-UHFFFAOYSA-N
XLogP2.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,7,8-Tetrahydroquinazolin-2(1h)-one
CID 68807667
1-Cyclopropyl-3-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)urea
CID 68231281
1-Methyl-3-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea
CID 68641919
(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
1-(2-Fluorocyclohexa-2,4-dien-1-yl)-3-heptan-4-ylurea
CID 137427175
1-(7-Fluorocyclohepta-1,3,6-trien-1-yl)-3-heptan-4-ylurea
CID 137427177
1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
CID 138659249
5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-c][1,3]diazepin-1-one
CID 163581377
N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide
CID 163648507
1-[2-[[2-[(2Z,4E,6R)-5,6-difluorohepta-2,4-dienyl]-1,2-dihydropyridin-6-yl]-methylamino]ethyl]-3-[(E)-hex-2-en-3-yl]-1-methylurea
CID 164030269
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
CID 167645088

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea?
The IUPAC name of 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea (CID 143509226) is 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea?
The canonical SMILES for 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea is C=CC(=C)NC(=O)NC(C)C1=CCC(F)C=C1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea?
The InChIKey is ZHJJHVZGAJKPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-4-9(2)15-13(17)16-10(3)11-5-7-12(14)8-6-11/h4-7,10,12H,1-2,8H2,3H3,(H2,15,16,17).
What are the key properties of 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea?
1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea has a molecular weight of 236.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea is sourced from PubChem (CID 143509226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).