2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene

C14H14F3IO — CID 162556040

IUPAC2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)C1C=CC(I)=CC1
InChIInChI=1S/C14H14F3IO/c1-3-13(19-14(15,16)17)9-4-10(2)11-5-7-12(18)8-6-11/h3-5,7-9,11H,2,6H2,1H3/b9-4-,13-3+
InChIKeyUCQBIFNANALDMR-LRUAALGCSA-N
MW382.16 g/mol
LogP5.43
Rot. Bonds4

About 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene

2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene (PubChem CID 162556040) has the molecular formula C14H14F3IO and a molecular weight of 382.16 g/mol. Its IUPAC name is 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene
PubChem CID162556040
Molecular FormulaC14H14F3IO
Molecular Weight382.16 g/mol
Exact Mass382.00
IUPAC Name2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)C1C=CC(I)=CC1
InChIInChI=1S/C14H14F3IO/c1-3-13(19-14(15,16)17)9-4-10(2)11-5-7-12(18)8-6-11/h3-5,7-9,11H,2,6H2,1H3/b9-4-,13-3+
InChIKeyUCQBIFNANALDMR-LRUAALGCSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.16
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene (CID 162556040) is 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene is C=C(/C=C\C(=C/C)OC(F)(F)F)C1C=CC(I)=CC1.
What is the InChIKey of 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The InChIKey is UCQBIFNANALDMR-LRUAALGCSA-N. The full InChI is InChI=1S/C14H14F3IO/c1-3-13(19-14(15,16)17)9-4-10(2)11-5-7-12(18)8-6-11/h3-5,7-9,11H,2,6H2,1H3/b9-4-,13-3+.
What are the key properties of 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene has a molecular weight of 382.16 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 162556040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).