(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile

C8H7F3N2 — CID 170098072

IUPAC(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILES[H]/N=C/C(C#N)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C8H7F3N2/c1-2-3-7(8(9,10)11)6(4-12)5-13/h2-4,12H,1H3/b3-2-,7-6-,12-4+
InChIKeyWYNZCABJEHEEER-LPWQDCQRSA-N
MW188.15 g/mol
LogP2.59
Rot. Bonds2

About (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 170098072) has the molecular formula C8H7F3N2 and a molecular weight of 188.15 g/mol. Its IUPAC name is (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID170098072
Molecular FormulaC8H7F3N2
Molecular Weight188.15 g/mol
Exact Mass188.06
IUPAC Name(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILES[H]/N=C/C(C#N)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C8H7F3N2/c1-2-3-7(8(9,10)11)6(4-12)5-13/h2-4,12H,1H3/b3-2-,7-6-,12-4+
InChIKeyWYNZCABJEHEEER-LPWQDCQRSA-N
XLogP2.59
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.59
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 170098072) is (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is [H]/N=C/C(C#N)=C(\C=C/C)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is WYNZCABJEHEEER-LPWQDCQRSA-N. The full InChI is InChI=1S/C8H7F3N2/c1-2-3-7(8(9,10)11)6(4-12)5-13/h2-4,12H,1H3/b3-2-,7-6-,12-4+.
What are the key properties of (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 188.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 170098072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).