(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene

C8H8F4O2 — CID 177209308

IUPAC(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C(/C=C(/F)C(=C)OC(F)(F)F)OC
InChIInChI=1S/C8H8F4O2/c1-5(13-3)4-7(9)6(2)14-8(10,11)12/h4H,1-2H2,3H3/b7-4+
InChIKeyWAMPNUCBRKHSIE-QPJJXVBHSA-N
MW212.14 g/mol
LogP3.05
Rot. Bonds4

About (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene

(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene (PubChem CID 177209308) has the molecular formula C8H8F4O2 and a molecular weight of 212.14 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
PubChem CID177209308
Molecular FormulaC8H8F4O2
Molecular Weight212.14 g/mol
Exact Mass212.05
IUPAC Name(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C(/C=C(/F)C(=C)OC(F)(F)F)OC
InChIInChI=1S/C8H8F4O2/c1-5(13-3)4-7(9)6(2)14-8(10,11)12/h4H,1-2H2,3H3/b7-4+
InChIKeyWAMPNUCBRKHSIE-QPJJXVBHSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
2,4-dimethoxypenta-1,3-diene
CID 90861204
N-[(2Z)-4-methoxypenta-2,4-dien-2-yl]methanimine
CID 156714992
(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene
CID 142585808
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 135268108
(3Z)-3-tert-butyl-5-methoxyhexa-1,3,5-trien-2-ol
CID 143504031
2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene
CID 143909366
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
CID 142423701
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
CID 145431433

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene (CID 177209308) is (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene is C=C(/C=C(/F)C(=C)OC(F)(F)F)OC.
What is the InChIKey of (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene?
The InChIKey is WAMPNUCBRKHSIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H8F4O2/c1-5(13-3)4-7(9)6(2)14-8(10,11)12/h4H,1-2H2,3H3/b7-4+.
What are the key properties of (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene?
(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene has a molecular weight of 212.14 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene is sourced from PubChem (CID 177209308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).