(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene

C10H11F — CID 129131780

IUPAC(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene
SMILESC#C/C(=C\C=C/C)C(=C)CF
InChIInChI=1S/C10H11F/c1-4-6-7-10(5-2)9(3)8-11/h2,4,6-7H,3,8H2,1H3/b6-4-,10-7+
InChIKeyIFFXTDRDAARCBS-BSAFSDHNSA-N
MW150.20 g/mol
LogP2.65
Rot. Bonds3

About (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene

(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene (PubChem CID 129131780) has the molecular formula C10H11F and a molecular weight of 150.20 g/mol. Its IUPAC name is (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene
PubChem CID129131780
Molecular FormulaC10H11F
Molecular Weight150.20 g/mol
Exact Mass150.08
IUPAC Name(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene
SMILESC#C/C(=C\C=C/C)C(=C)CF
InChIInChI=1S/C10H11F/c1-4-6-7-10(5-2)9(3)8-11/h2,4,6-7H,3,8H2,1H3/b6-4-,10-7+
InChIKeyIFFXTDRDAARCBS-BSAFSDHNSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene (CID 129131780) is (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene is C#C/C(=C\C=C/C)C(=C)CF.
What is the InChIKey of (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene?
The InChIKey is IFFXTDRDAARCBS-BSAFSDHNSA-N. The full InChI is InChI=1S/C10H11F/c1-4-6-7-10(5-2)9(3)8-11/h2,4,6-7H,3,8H2,1H3/b6-4-,10-7+.
What are the key properties of (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene?
(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene has a molecular weight of 150.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 129131780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).