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

C10H15FN2O — CID 173471536

IUPAC1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea
SMILESCC=C(/C=C\C(F)=C/C)NC(=O)NC
InChIInChI=1S/C10H15FN2O/c1-4-8(11)6-7-9(5-2)13-10(14)12-3/h4-7H,1-3H3,(H2,12,13,14)/b7-6-,8-4+,9-5?
InChIKeyBJBYCLMOZXJEGE-BAWWUTGUSA-N
MW198.24 g/mol
LogP2.25
Rot. Bonds3

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

1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea (PubChem CID 173471536) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea
PubChem CID173471536
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea
SMILESCC=C(/C=C\C(F)=C/C)NC(=O)NC
InChIInChI=1S/C10H15FN2O/c1-4-8(11)6-7-9(5-2)13-10(14)12-3/h4-7H,1-3H3,(H2,12,13,14)/b7-6-,8-4+,9-5?
InChIKeyBJBYCLMOZXJEGE-BAWWUTGUSA-N
XLogP2.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.25
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-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea?
The IUPAC name of 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea (CID 173471536) is 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea?
The canonical SMILES for 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea is CC=C(/C=C\C(F)=C/C)NC(=O)NC.
What is the InChIKey of 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea?
The InChIKey is BJBYCLMOZXJEGE-BAWWUTGUSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-4-8(11)6-7-9(5-2)13-10(14)12-3/h4-7H,1-3H3,(H2,12,13,14)/b7-6-,8-4+,9-5?.
What are the key properties of 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea?
1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea has a molecular weight of 198.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,6E)-6-fluoroocta-2,4,6-trien-3-yl]-3-methylurea is sourced from PubChem (CID 173471536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).