3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene

C18H20F6O — CID 143238963

IUPAC3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene
SMILESCC/C(F)=C(C)\C(F)=C/C(C)OC(F)(F)C1=C(F)C=CC(C)C=C1F
InChIInChI=1S/C18H20F6O/c1-5-13(19)12(4)15(21)9-11(3)25-18(23,24)17-14(20)7-6-10(2)8-16(17)22/h6-11H,5H2,1-4H3/b13-12+,15-9+
InChIKeyAFLULNWHIGHCLZ-XSICDGKGSA-N
MW366.35 g/mol
LogP6.77
Rot. Bonds6

About 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene

3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene (PubChem CID 143238963) has the molecular formula C18H20F6O and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene
PubChem CID143238963
Molecular FormulaC18H20F6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene
SMILESCC/C(F)=C(C)\C(F)=C/C(C)OC(F)(F)C1=C(F)C=CC(C)C=C1F
InChIInChI=1S/C18H20F6O/c1-5-13(19)12(4)15(21)9-11(3)25-18(23,24)17-14(20)7-6-10(2)8-16(17)22/h6-11H,5H2,1-4H3/b13-12+,15-9+
InChIKeyAFLULNWHIGHCLZ-XSICDGKGSA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-2-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]hepta-1,3,5-triene
CID 88214480
6-Fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986443
4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 89259538
2-(1-Ethoxy-2,2,2-trifluoroethyl)cyclohexa-1,3-diene
CID 118900161
5-[6-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123900538
(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene
CID 134172263
(3E,5E)-1,1,1-trifluoro-7-methoxy-2,6-dimethyl-4-(trifluoromethyl)octa-3,5-diene
CID 134172266
5-(1-Methoxyethyl)-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
CID 134172316
2-fluoro-7-[(2Z,4Z)-2-methylhepta-2,4-dienoxy]cyclohepta-1,3,5-triene
CID 134449256
(2Z,4Z)-1-fluoro-6-(3-methylbut-2-enoxy)hepta-2,4-diene
CID 134449364
(3Z,5Z)-5-ethyl-2-(trifluoromethoxy)octa-3,5-diene
CID 137381294
(2Z,4Z)-4,6-dimethyl-1-(2,2,2-trifluoroethoxy)hepta-2,4-diene
CID 138748191

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene?
The IUPAC name of 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene (CID 143238963) is 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene is CC/C(F)=C(C)\C(F)=C/C(C)OC(F)(F)C1=C(F)C=CC(C)C=C1F.
What is the InChIKey of 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene?
The InChIKey is AFLULNWHIGHCLZ-XSICDGKGSA-N. The full InChI is InChI=1S/C18H20F6O/c1-5-13(19)12(4)15(21)9-11(3)25-18(23,24)17-14(20)7-6-10(2)8-16(17)22/h6-11H,5H2,1-4H3/b13-12+,15-9+.
What are the key properties of 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene?
3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene has a molecular weight of 366.35 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E,5E)-4,6-difluoro-5-methylocta-3,5-dien-2-yl]oxy-difluoromethyl]-2,4-difluoro-7-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143238963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).