(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile

C6H7FN2 — CID 90862401

IUPAC(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile
SMILES[H]/N=C(C)/C(C#N)=C(\C)F
InChIInChI=1S/C6H7FN2/c1-4(7)6(3-8)5(2)9/h9H,1-2H3/b6-4+,9-5+
InChIKeyBJQVUPPFTYAVJH-REZHQCRGSA-N
MW126.13 g/mol
LogP1.79
Rot. Bonds1

About (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile

(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile (PubChem CID 90862401) has the molecular formula C6H7FN2 and a molecular weight of 126.13 g/mol. Its IUPAC name is (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile
PubChem CID90862401
Molecular FormulaC6H7FN2
Molecular Weight126.13 g/mol
Exact Mass126.06
IUPAC Name(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile
SMILES[H]/N=C(C)/C(C#N)=C(\C)F
InChIInChI=1S/C6H7FN2/c1-4(7)6(3-8)5(2)9/h9H,1-2H3/b6-4+,9-5+
InChIKeyBJQVUPPFTYAVJH-REZHQCRGSA-N
XLogP1.79
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-2-ethanimidoylbut-2-enenitrile
CID 12974649
(E)-2-ethanimidoylbut-2-enenitrile
CID 118615628
2-Ethanimidoyl-3-methylbut-2-enenitrile
CID 123280745
(E)-2-ethanimidoylpent-2-enenitrile
CID 123542289
(Z)-2-cyanobut-2-enimidoyl cyanide
CID 163437310
(Z)-3-amino-2-ethanimidoylbut-2-enenitrile
CID 136107902

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile?
The IUPAC name of (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile (CID 90862401) is (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile.
What is the SMILES notation for (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile?
The canonical SMILES for (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile is [H]/N=C(C)/C(C#N)=C(\C)F.
What is the InChIKey of (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile?
The InChIKey is BJQVUPPFTYAVJH-REZHQCRGSA-N. The full InChI is InChI=1S/C6H7FN2/c1-4(7)6(3-8)5(2)9/h9H,1-2H3/b6-4+,9-5+.
What are the key properties of (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile?
(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile has a molecular weight of 126.13 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile is sourced from PubChem (CID 90862401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).