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

C7H7FN2 — CID 142522781

IUPAC(3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(N)/C=C(/F)C(=C)C#N
InChIInChI=1S/C7H7FN2/c1-5(4-9)7(8)3-6(2)10/h3H,1-2,10H2/b7-3+
InChIKeyCSBOTZLLXBRRLW-XVNBXDOJSA-N
MW138.15 g/mol
LogP1.39
Rot. Bonds2

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

(3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile (PubChem CID 142522781) has the molecular formula C7H7FN2 and a molecular weight of 138.15 g/mol. Its IUPAC name is (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile
PubChem CID142522781
Molecular FormulaC7H7FN2
Molecular Weight138.15 g/mol
Exact Mass138.06
IUPAC Name(3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(N)/C=C(/F)C(=C)C#N
InChIInChI=1S/C7H7FN2/c1-5(4-9)7(8)3-6(2)10/h3H,1-2,10H2/b7-3+
InChIKeyCSBOTZLLXBRRLW-XVNBXDOJSA-N
XLogP1.39
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 51.39
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)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile (CID 142522781) is (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile is C=C(N)/C=C(/F)C(=C)C#N.
What is the InChIKey of (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is CSBOTZLLXBRRLW-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H7FN2/c1-5(4-9)7(8)3-6(2)10/h3H,1-2,10H2/b7-3+.
What are the key properties of (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile?
(3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 138.15 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-amino-3-fluoro-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142522781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).