1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea

C12H17F3N2O — CID 123826133

IUPAC1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea
SMILESC=C(/C=C\C(CC)=NC(=O)NCCC)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-4-8-16-11(18)17-10(5-2)7-6-9(3)12(13,14)15/h6-7H,3-5,8H2,1-2H3,(H,16,18)/b7-6-,17-10?
InChIKeyDUXFCUWDPMOWSS-XSPLWLPJSA-N
MW262.27 g/mol
LogP3.63
Rot. Bonds5

About 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea

1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea (PubChem CID 123826133) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea.

Molecular Properties

Compound Name1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea
PubChem CID123826133
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea
SMILESC=C(/C=C\C(CC)=NC(=O)NCCC)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-4-8-16-11(18)17-10(5-2)7-6-9(3)12(13,14)15/h6-7H,3-5,8H2,1-2H3,(H,16,18)/b7-6-,17-10?
InChIKeyDUXFCUWDPMOWSS-XSPLWLPJSA-N
XLogP3.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea?
The IUPAC name of 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea (CID 123826133) is 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea.
What is the SMILES notation for 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea?
The canonical SMILES for 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea is C=C(/C=C\C(CC)=NC(=O)NCCC)C(F)(F)F.
What is the InChIKey of 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea?
The InChIKey is DUXFCUWDPMOWSS-XSPLWLPJSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-4-8-16-11(18)17-10(5-2)7-6-9(3)12(13,14)15/h6-7H,3-5,8H2,1-2H3,(H,16,18)/b7-6-,17-10?.
What are the key properties of 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea?
1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea has a molecular weight of 262.27 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[(4Z)-6-(trifluoromethyl)hepta-4,6-dien-3-ylidene]urea is sourced from PubChem (CID 123826133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).