(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile

C8H8F2N2 — CID 166796075

IUPAC(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile
SMILESC=N/C(=C(C#N)\C=C/C)C(F)F
InChIInChI=1S/C8H8F2N2/c1-3-4-6(5-11)7(12-2)8(9)10/h3-4,8H,2H2,1H3/b4-3-,7-6+
InChIKeyNSVZZFQBSFYEKQ-WWVFNRLHSA-N
MW170.16 g/mol
LogP2.31
Rot. Bonds3

About (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile

(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile (PubChem CID 166796075) has the molecular formula C8H8F2N2 and a molecular weight of 170.16 g/mol. Its IUPAC name is (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile.

Molecular Properties

Compound Name(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile
PubChem CID166796075
Molecular FormulaC8H8F2N2
Molecular Weight170.16 g/mol
Exact Mass170.07
IUPAC Name(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile
SMILESC=N/C(=C(C#N)\C=C/C)C(F)F
InChIInChI=1S/C8H8F2N2/c1-3-4-6(5-11)7(12-2)8(9)10/h3-4,8H,2H2,1H3/b4-3-,7-6+
InChIKeyNSVZZFQBSFYEKQ-WWVFNRLHSA-N
XLogP2.31
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile?
The IUPAC name of (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile (CID 166796075) is (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile.
What is the SMILES notation for (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile?
The canonical SMILES for (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile is C=N/C(=C(C#N)\C=C/C)C(F)F.
What is the InChIKey of (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile?
The InChIKey is NSVZZFQBSFYEKQ-WWVFNRLHSA-N. The full InChI is InChI=1S/C8H8F2N2/c1-3-4-6(5-11)7(12-2)8(9)10/h3-4,8H,2H2,1H3/b4-3-,7-6+.
What are the key properties of (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile?
(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile has a molecular weight of 170.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enenitrile is sourced from PubChem (CID 166796075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).