(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene

C9H10F4O — CID 135268108

IUPAC(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C(F)/C(C)=C\C(=C/C)OC(F)(F)F
InChIInChI=1S/C9H10F4O/c1-4-8(14-9(11,12)13)5-6(2)7(3)10/h4-5H,3H2,1-2H3/b6-5-,8-4+
InChIKeySZZSNTGKZDPVDL-QNMAEOQASA-N
MW210.17 g/mol
LogP3.86
Rot. Bonds3

About (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene

(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 135268108) has the molecular formula C9H10F4O and a molecular weight of 210.17 g/mol. Its IUPAC name is (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID135268108
Molecular FormulaC9H10F4O
Molecular Weight210.17 g/mol
Exact Mass210.07
IUPAC Name(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C(F)/C(C)=C\C(=C/C)OC(F)(F)F
InChIInChI=1S/C9H10F4O/c1-4-8(14-9(11,12)13)5-6(2)7(3)10/h4-5H,3H2,1-2H3/b6-5-,8-4+
InChIKeySZZSNTGKZDPVDL-QNMAEOQASA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene (CID 135268108) is (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene is C=C(F)/C(C)=C\C(=C/C)OC(F)(F)F.
What is the InChIKey of (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is SZZSNTGKZDPVDL-QNMAEOQASA-N. The full InChI is InChI=1S/C9H10F4O/c1-4-8(14-9(11,12)13)5-6(2)7(3)10/h4-5H,3H2,1-2H3/b6-5-,8-4+.
What are the key properties of (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene?
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 210.17 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 135268108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).