(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene

C8H10F3IO — CID 88535524

IUPAC(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene
SMILESC/C=C(\C=C/C(C)I)OC(F)(F)F
InChIInChI=1S/C8H10F3IO/c1-3-7(5-4-6(2)12)13-8(9,10)11/h3-6H,1-2H3/b5-4-,7-3+
InChIKeyBYWRLFWVKPOIPY-SBYNAHCQSA-N
MW306.07 g/mol
LogP3.81
Rot. Bonds3

About (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene

(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene (PubChem CID 88535524) has the molecular formula C8H10F3IO and a molecular weight of 306.07 g/mol. Its IUPAC name is (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene
PubChem CID88535524
Molecular FormulaC8H10F3IO
Molecular Weight306.07 g/mol
Exact Mass305.97
IUPAC Name(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene
SMILESC/C=C(\C=C/C(C)I)OC(F)(F)F
InChIInChI=1S/C8H10F3IO/c1-3-7(5-4-6(2)12)13-8(9,10)11/h3-6H,1-2H3/b5-4-,7-3+
InChIKeyBYWRLFWVKPOIPY-SBYNAHCQSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-5-methyl-2-(trifluoromethoxy)hepta-1,3,5-triene
CID 89220895
(2Z,4E)-3-methyl-4-(trifluoromethoxy)hexa-2,4-diene
CID 89672815
3-(2,2,2-Trifluoroethoxy)hepta-2,4-diene
CID 91263829
3-(Trifluoromethoxy)nona-2,4-diene
CID 123512837
7,7,7-Trifluoro-4-methoxy-5,6-dimethylhepta-1,3,5-triene
CID 123979817
CID 124086941
CID 124086941
(3E)-3-(trifluoromethoxy)hexa-1,3-diene
CID 129205058
2-(Trifluoromethoxy)cyclohepta-1,3,5-triene
CID 129209204
3-Fluoro-2-(trifluoromethoxy)hepta-1,3,6-triene
CID 134568810
(3Z,5E)-1,1,1-trifluoro-5-methoxy-2-methylocta-3,5-diene
CID 138465031
(3Z,5Z)-3-fluoro-4-methoxyocta-3,5-diene
CID 138465038
(3E)-2-methyl-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 141981515

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene?
The IUPAC name of (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene (CID 88535524) is (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene?
The canonical SMILES for (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene is C/C=C(\C=C/C(C)I)OC(F)(F)F.
What is the InChIKey of (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene?
The InChIKey is BYWRLFWVKPOIPY-SBYNAHCQSA-N. The full InChI is InChI=1S/C8H10F3IO/c1-3-7(5-4-6(2)12)13-8(9,10)11/h3-6H,1-2H3/b5-4-,7-3+.
What are the key properties of (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene?
(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene has a molecular weight of 306.07 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene is sourced from PubChem (CID 88535524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).