(2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile

C9H9F2N — CID 130370171

IUPAC(2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile
SMILESC/C(C#N)=C(F)\C=C/C=C(\C)F
InChIInChI=1S/C9H9F2N/c1-7(6-12)9(11)5-3-4-8(2)10/h3-5H,1-2H3/b5-3-,8-4+,9-7-
InChIKeyFJGRRSNAROQMQT-YYXRYFKXSA-N
MW169.17 g/mol
LogP3.18
Rot. Bonds2

About (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile

(2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile (PubChem CID 130370171) has the molecular formula C9H9F2N and a molecular weight of 169.17 g/mol. Its IUPAC name is (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile
PubChem CID130370171
Molecular FormulaC9H9F2N
Molecular Weight169.17 g/mol
Exact Mass169.07
IUPAC Name(2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile
SMILESC/C(C#N)=C(F)\C=C/C=C(\C)F
InChIInChI=1S/C9H9F2N/c1-7(6-12)9(11)5-3-4-8(2)10/h3-5H,1-2H3/b5-3-,8-4+,9-7-
InChIKeyFJGRRSNAROQMQT-YYXRYFKXSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 53.18
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,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile?
The IUPAC name of (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile (CID 130370171) is (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile.
What is the SMILES notation for (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile?
The canonical SMILES for (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile is C/C(C#N)=C(F)\C=C/C=C(\C)F.
What is the InChIKey of (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile?
The InChIKey is FJGRRSNAROQMQT-YYXRYFKXSA-N. The full InChI is InChI=1S/C9H9F2N/c1-7(6-12)9(11)5-3-4-8(2)10/h3-5H,1-2H3/b5-3-,8-4+,9-7-.
What are the key properties of (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile?
(2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile has a molecular weight of 169.17 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-3,7-difluoro-2-methylocta-2,4,6-trienenitrile is sourced from PubChem (CID 130370171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).