1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea

C11H16BrFN2O — CID 145116695

IUPAC1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea
SMILESCCNC(=O)NC(/C=C\C=C(/C)Br)=C(/C)F
InChIInChI=1S/C11H16BrFN2O/c1-4-14-11(16)15-10(9(3)13)7-5-6-8(2)12/h5-7H,4H2,1-3H3,(H2,14,15,16)/b7-5-,8-6+,10-9-
InChIKeyCKWICYQSQYJLDU-GLNSHAOXSA-N
MW291.16 g/mol
LogP3.36
Rot. Bonds4

About 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea

1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea (PubChem CID 145116695) has the molecular formula C11H16BrFN2O and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea
PubChem CID145116695
Molecular FormulaC11H16BrFN2O
Molecular Weight291.16 g/mol
Exact Mass290.04
IUPAC Name1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea
SMILESCCNC(=O)NC(/C=C\C=C(/C)Br)=C(/C)F
InChIInChI=1S/C11H16BrFN2O/c1-4-14-11(16)15-10(9(3)13)7-5-6-8(2)12/h5-7H,4H2,1-3H3,(H2,14,15,16)/b7-5-,8-6+,10-9-
InChIKeyCKWICYQSQYJLDU-GLNSHAOXSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.36
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,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea?
The IUPAC name of 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea (CID 145116695) is 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea?
The canonical SMILES for 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea is CCNC(=O)NC(/C=C\C=C(/C)Br)=C(/C)F.
What is the InChIKey of 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea?
The InChIKey is CKWICYQSQYJLDU-GLNSHAOXSA-N. The full InChI is InChI=1S/C11H16BrFN2O/c1-4-14-11(16)15-10(9(3)13)7-5-6-8(2)12/h5-7H,4H2,1-3H3,(H2,14,15,16)/b7-5-,8-6+,10-9-.
What are the key properties of 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea?
1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea has a molecular weight of 291.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z,6E)-7-bromo-2-fluoroocta-2,4,6-trien-3-yl]-3-ethylurea is sourced from PubChem (CID 145116695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).