1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

C16H19F3N2O — CID 167645089

IUPAC1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESC=C/C(=C\C=C\C)CNC(=O)NC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C16H19F3N2O/c1-3-5-7-12(4-2)11-20-15(22)21-14-9-6-8-13(10-14)16(17,18)19/h3-8,10,14H,2,9,11H2,1H3,(H2,20,21,22)/b5-3+,12-7+
InChIKeyOBCDPHWHHSMHGN-PPRDQHCASA-N
MW312.34 g/mol
LogP3.79
Rot. Bonds5

About 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 167645089) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID167645089
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESC=C/C(=C\C=C\C)CNC(=O)NC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C16H19F3N2O/c1-3-5-7-12(4-2)11-20-15(22)21-14-9-6-8-13(10-14)16(17,18)19/h3-8,10,14H,2,9,11H2,1H3,(H2,20,21,22)/b5-3+,12-7+
InChIKeyOBCDPHWHHSMHGN-PPRDQHCASA-N
XLogP3.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.79
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

1-[3-(ethylamino)propyl]-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
CID 87856558
4-[(2E,4E,6Z)-1,1,1-trifluoroocta-2,4,6-trien-4-yl]imidazolidin-2-one
CID 88951038
1-piperidin-4-yl-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
CID 89737187
(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
1-(5-Aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 123444664
(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-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
CID 138659249
1-(1-Methylpiperidin-4-yl)-3-[[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]urea
CID 143176581
1-Piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 144368541
1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one
CID 154991826
1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
CID 155357019

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (CID 167645089) is 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is C=C/C(=C\C=C\C)CNC(=O)NC1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is OBCDPHWHHSMHGN-PPRDQHCASA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-3-5-7-12(4-2)11-20-15(22)21-14-9-6-8-13(10-14)16(17,18)19/h3-8,10,14H,2,9,11H2,1H3,(H2,20,21,22)/b5-3+,12-7+.
What are the key properties of 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 312.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 167645089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).