(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile

C8H9FN2 — CID 129170407

IUPAC(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C(N)=C\C(F)=C/C
InChIInChI=1S/C8H9FN2/c1-3-7(9)4-8(11)6(2)5-10/h3-4H,2,11H2,1H3/b7-3+,8-4+
InChIKeyFYUVKSPWBNGOTK-FCXRPNKRSA-N
MW152.17 g/mol
LogP1.78
Rot. Bonds2

About (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile

(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile (PubChem CID 129170407) has the molecular formula C8H9FN2 and a molecular weight of 152.17 g/mol. Its IUPAC name is (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile
PubChem CID129170407
Molecular FormulaC8H9FN2
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Name(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C(N)=C\C(F)=C/C
InChIInChI=1S/C8H9FN2/c1-3-7(9)4-8(11)6(2)5-10/h3-4H,2,11H2,1H3/b7-3+,8-4+
InChIKeyFYUVKSPWBNGOTK-FCXRPNKRSA-N
XLogP1.78
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile (CID 129170407) is (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C(N)=C\C(F)=C/C.
What is the InChIKey of (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is FYUVKSPWBNGOTK-FCXRPNKRSA-N. The full InChI is InChI=1S/C8H9FN2/c1-3-7(9)4-8(11)6(2)5-10/h3-4H,2,11H2,1H3/b7-3+,8-4+.
What are the key properties of (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile?
(3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 152.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-amino-5-fluoro-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 129170407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).