(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile

C10H12FN — CID 146499155

IUPAC(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile
SMILESC/C=C\C(C)=C/C(F)=C(\C)C#N
InChIInChI=1S/C10H12FN/c1-4-5-8(2)6-10(11)9(3)7-12/h4-6H,1-3H3/b5-4-,8-6-,10-9-
InChIKeyHOEYEUIZRGATIM-OGYSBWKUSA-N
MW165.21 g/mol
LogP3.28
Rot. Bonds2

About (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile

(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile (PubChem CID 146499155) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile
PubChem CID146499155
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile
SMILESC/C=C\C(C)=C/C(F)=C(\C)C#N
InChIInChI=1S/C10H12FN/c1-4-5-8(2)6-10(11)9(3)7-12/h4-6H,1-3H3/b5-4-,8-6-,10-9-
InChIKeyHOEYEUIZRGATIM-OGYSBWKUSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile?
The IUPAC name of (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile (CID 146499155) is (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile.
What is the SMILES notation for (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile?
The canonical SMILES for (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile is C/C=C\C(C)=C/C(F)=C(\C)C#N.
What is the InChIKey of (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile?
The InChIKey is HOEYEUIZRGATIM-OGYSBWKUSA-N. The full InChI is InChI=1S/C10H12FN/c1-4-5-8(2)6-10(11)9(3)7-12/h4-6H,1-3H3/b5-4-,8-6-,10-9-.
What are the key properties of (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile?
(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile has a molecular weight of 165.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile is sourced from PubChem (CID 146499155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).