(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile

C9H11FN2 — CID 143332835

IUPAC(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile
SMILESC=C(C#N)/C(N)=C\C=C/C(C)F
InChIInChI=1S/C9H11FN2/c1-7(6-11)9(12)5-3-4-8(2)10/h3-5,8H,1,12H2,2H3/b4-3-,9-5+
InChIKeyIRDWRFAYNPNJNX-XBURUKCPSA-N
MW166.20 g/mol
LogP1.82
Rot. Bonds3

About (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile

(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile (PubChem CID 143332835) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile
PubChem CID143332835
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile
SMILESC=C(C#N)/C(N)=C\C=C/C(C)F
InChIInChI=1S/C9H11FN2/c1-7(6-11)9(12)5-3-4-8(2)10/h3-5,8H,1,12H2,2H3/b4-3-,9-5+
InChIKeyIRDWRFAYNPNJNX-XBURUKCPSA-N
XLogP1.82
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 ≤ 51.82
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,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile (CID 143332835) is (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile is C=C(C#N)/C(N)=C\C=C/C(C)F.
What is the InChIKey of (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile?
The InChIKey is IRDWRFAYNPNJNX-XBURUKCPSA-N. The full InChI is InChI=1S/C9H11FN2/c1-7(6-11)9(12)5-3-4-8(2)10/h3-5,8H,1,12H2,2H3/b4-3-,9-5+.
What are the key properties of (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile?
(3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile has a molecular weight of 166.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-amino-7-fluoro-2-methylideneocta-3,5-dienenitrile is sourced from PubChem (CID 143332835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).