(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile

C6H3F3N2 — CID 23386823

IUPAC(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C)C(F)(F)F
InChIInChI=1S/C6H3F3N2/c1-4(6(7,8)9)5(3-10)11-2/h1H3/b5-4-
InChIKeyCKNOLJIAADCKBB-PLNGDYQASA-N
MW160.10 g/mol
LogP2.27
Rot. Bonds

About (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile

(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile (PubChem CID 23386823) has the molecular formula C6H3F3N2 and a molecular weight of 160.10 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile
PubChem CID23386823
Molecular FormulaC6H3F3N2
Molecular Weight160.10 g/mol
Exact Mass160.02
IUPAC Name(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C)C(F)(F)F
InChIInChI=1S/C6H3F3N2/c1-4(6(7,8)9)5(3-10)11-2/h1H3/b5-4-
InChIKeyCKNOLJIAADCKBB-PLNGDYQASA-N
XLogP2.27
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(Z)-2-isocyano-3,5-dimethylhex-2-enenitrile
CID 135017072
(Z)-1-cyano-3,3,3-trifluoro-2-hydroxyprop-1-ene-1-diazonium
CID 14544801
2-(1-chloro-2,2,2-trifluoroethylidene)propanedinitrile
CID 12591685
(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
CID 59957241
2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile
CID 118589404
ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
CID 58680017
2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile
CID 20588541
ethane;(E)-1,1,1,2,4,4,4-heptafluoro-3-methylbut-2-ene
CID 142059111
2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene
CID 54404370
tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate
CID 76612945
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile
CID 22095583

Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile?
The IUPAC name of (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile (CID 23386823) is (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile.
What is the SMILES notation for (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile?
The canonical SMILES for (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile is [C-]#[N+]/C(C#N)=C(/C)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile?
The InChIKey is CKNOLJIAADCKBB-PLNGDYQASA-N. The full InChI is InChI=1S/C6H3F3N2/c1-4(6(7,8)9)5(3-10)11-2/h1H3/b5-4-.
What are the key properties of (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile?
(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile has a molecular weight of 160.10 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile is sourced from PubChem (CID 23386823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).