(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile

C9H11FN2 — CID 118656976

IUPAC(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile
SMILESC=C/C=C(N)\C(C)=C(\F)CC#N
InChIInChI=1S/C9H11FN2/c1-3-4-9(12)7(2)8(10)5-6-11/h3-4H,1,5,12H2,2H3/b8-7+,9-4+
InChIKeyYHVUJAHDWCVKSL-UQZXCRFKSA-N
MW166.20 g/mol
LogP2.17
Rot. Bonds3

About (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile

(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile (PubChem CID 118656976) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile.

Molecular Properties

Compound Name(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile
PubChem CID118656976
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile
SMILESC=C/C=C(N)\C(C)=C(\F)CC#N
InChIInChI=1S/C9H11FN2/c1-3-4-9(12)7(2)8(10)5-6-11/h3-4H,1,5,12H2,2H3/b8-7+,9-4+
InChIKeyYHVUJAHDWCVKSL-UQZXCRFKSA-N
XLogP2.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile?
The IUPAC name of (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile (CID 118656976) is (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile.
What is the SMILES notation for (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile?
The canonical SMILES for (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile is C=C/C=C(N)\C(C)=C(\F)CC#N.
What is the InChIKey of (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile?
The InChIKey is YHVUJAHDWCVKSL-UQZXCRFKSA-N. The full InChI is InChI=1S/C9H11FN2/c1-3-4-9(12)7(2)8(10)5-6-11/h3-4H,1,5,12H2,2H3/b8-7+,9-4+.
What are the key properties of (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile?
(3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile has a molecular weight of 166.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-amino-3-fluoro-4-methylocta-3,5,7-trienenitrile is sourced from PubChem (CID 118656976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).