1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea

C15H20F4N2O — CID 138659249

IUPAC1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
SMILESC/C=C\C(NC(=O)NC/C=C\C=C(/CC)C(F)(F)F)=C(/C)F
InChIInChI=1S/C15H20F4N2O/c1-4-8-13(11(3)16)21-14(22)20-10-7-6-9-12(5-2)15(17,18)19/h4,6-9H,5,10H2,1-3H3,(H2,20,21,22)/b7-6-,8-4-,12-9+,13-11-
InChIKeyTVNSBBJIAGJHEY-NPTCDFFASA-N
MW320.33 g/mol
LogP4.52
Rot. Bonds6

About 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea

1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea (PubChem CID 138659249) has the molecular formula C15H20F4N2O and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea.

Molecular Properties

Compound Name1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
PubChem CID138659249
Molecular FormulaC15H20F4N2O
Molecular Weight320.33 g/mol
Exact Mass320.15
IUPAC Name1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
SMILESC/C=C\C(NC(=O)NC/C=C\C=C(/CC)C(F)(F)F)=C(/C)F
InChIInChI=1S/C15H20F4N2O/c1-4-8-13(11(3)16)21-14(22)20-10-7-6-9-12(5-2)15(17,18)19/h4,6-9H,5,10H2,1-3H3,(H2,20,21,22)/b7-6-,8-4-,12-9+,13-11-
InChIKeyTVNSBBJIAGJHEY-NPTCDFFASA-N
XLogP4.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea?
The IUPAC name of 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea (CID 138659249) is 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea.
What is the SMILES notation for 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea?
The canonical SMILES for 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea is C/C=C\C(NC(=O)NC/C=C\C=C(/CC)C(F)(F)F)=C(/C)F.
What is the InChIKey of 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea?
The InChIKey is TVNSBBJIAGJHEY-NPTCDFFASA-N. The full InChI is InChI=1S/C15H20F4N2O/c1-4-8-13(11(3)16)21-14(22)20-10-7-6-9-12(5-2)15(17,18)19/h4,6-9H,5,10H2,1-3H3,(H2,20,21,22)/b7-6-,8-4-,12-9+,13-11-.
What are the key properties of 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea?
1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea has a molecular weight of 320.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea is sourced from PubChem (CID 138659249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).