2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile

C12H2F4N4 — CID 140750591

IUPAC2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1C(F)=C(F)C(=C(C#N)C#N)C(F)C1F
InChIInChI=1S/C12H2F4N4/c1-19-12(20-2)7-10(15)8(13)6(5(3-17)4-18)9(14)11(7)16/h8,10H
InChIKeyHVAZHVFFXAKMNE-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.22
Rot. Bonds

About 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile

2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 140750591) has the molecular formula C12H2F4N4 and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID140750591
Molecular FormulaC12H2F4N4
Molecular Weight278.17 g/mol
Exact Mass278.02
IUPAC Name2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1C(F)=C(F)C(=C(C#N)C#N)C(F)C1F
InChIInChI=1S/C12H2F4N4/c1-19-12(20-2)7-10(15)8(13)6(5(3-17)4-18)9(14)11(7)16/h8,10H
InChIKeyHVAZHVFFXAKMNE-UHFFFAOYSA-N
XLogP3.22
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile
CID 166842101
2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 171734493
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]-4-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734521
2-[(5E)-5-[5-(diisocyanomethylidene)furan-2-ylidene]furan-2-ylidene]propanedinitrile
CID 171734518
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734511
2-[4-(diisocyanomethylidene)-2,5-dimethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 22090418
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-fluorophenyl)furan-2-ylidene]-4-(4-fluorophenyl)furan-2-ylidene]propanedinitrile
CID 171734477
2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
CID 59171469
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158223299
2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159188460
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843049

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile (CID 140750591) is 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1C(F)=C(F)C(=C(C#N)C#N)C(F)C1F.
What is the InChIKey of 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is HVAZHVFFXAKMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F4N4/c1-19-12(20-2)7-10(15)8(13)6(5(3-17)4-18)9(14)11(7)16/h8,10H.
What are the key properties of 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile?
2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 278.17 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diisocyanomethylidene)-2,3,5,6-tetrafluorocyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 140750591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).