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

C17H20F6N2O — CID 167645088

IUPAC1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
SMILESC=C/C(=C\C=C\C)CNC(=O)NC1C=C(C(F)(F)F)C=CC1.FC(F)F
InChIInChI=1S/C16H19F3N2O.CHF3/c1-3-5-7-12(4-2)11-20-15(22)21-14-9-6-8-13(10-14)16(17,18)19;2-1(3)4/h3-8,10,14H,2,9,11H2,1H3,(H2,20,21,22);1H/b5-3+,12-7+;
InChIKeyPTCMRWIEOWZAHB-KFECVFGFSA-N
MW382.35 g/mol
LogP4.97
Rot. Bonds5

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

1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform (PubChem CID 167645088) has the molecular formula C17H20F6N2O and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform.

Molecular Properties

Compound Name1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
PubChem CID167645088
Molecular FormulaC17H20F6N2O
Molecular Weight382.35 g/mol
Exact Mass382.15
IUPAC Name1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
SMILESC=C/C(=C\C=C\C)CNC(=O)NC1C=C(C(F)(F)F)C=CC1.FC(F)F
InChIInChI=1S/C16H19F3N2O.CHF3/c1-3-5-7-12(4-2)11-20-15(22)21-14-9-6-8-13(10-14)16(17,18)19;2-1(3)4/h3-8,10,14H,2,9,11H2,1H3,(H2,20,21,22);1H/b5-3+,12-7+;
InChIKeyPTCMRWIEOWZAHB-KFECVFGFSA-N
XLogP4.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.97
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
(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-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
CID 138659249
1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
CID 155357019
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea
CID 167658308
1-[(2E,4R,5E)-6-ethenyl-7,7-difluoro-4-methylnona-2,5-dien-2-yl]-3-[(1S)-6-methylcyclohexa-2,4-dien-1-yl]urea
CID 169617959
[3,5-Bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 170620068
1-Buta-1,3-dien-2-yl-3-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]urea
CID 143509226
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 167645089

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;fluoroform?
The IUPAC name of 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform (CID 167645088) is 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform.
What is the SMILES notation for 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform?
The canonical SMILES for 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform is C=C/C(=C\C=C\C)CNC(=O)NC1C=C(C(F)(F)F)C=CC1.FC(F)F.
What is the InChIKey of 1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform?
The InChIKey is PTCMRWIEOWZAHB-KFECVFGFSA-N. The full InChI is InChI=1S/C16H19F3N2O.CHF3/c1-3-5-7-12(4-2)11-20-15(22)21-14-9-6-8-13(10-14)16(17,18)19;2-1(3)4/h3-8,10,14H,2,9,11H2,1H3,(H2,20,21,22);1H/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;fluoroform?
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform has a molecular weight of 382.35 g/mol, XLogP of 4.97, 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;fluoroform is sourced from PubChem (CID 167645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).