5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan

C16H8F3N3O — CID 176630298

IUPAC5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan
SMILES[C-]#[N+]C([N+]#[C-])=C1OC(c2ccccc2)(C(F)(F)F)C(C)=C1[N+]#[C-]
InChIInChI=1S/C16H8F3N3O/c1-10-12(20-2)13(14(21-3)22-4)23-15(10,16(17,18)19)11-8-6-5-7-9-11/h5-9H,1H3
InChIKeyUOFZPSZRFDGFPF-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.68
Rot. Bonds1

About 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan

5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan (PubChem CID 176630298) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan.

Molecular Properties

Compound Name5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan
PubChem CID176630298
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan
SMILES[C-]#[N+]C([N+]#[C-])=C1OC(c2ccccc2)(C(F)(F)F)C(C)=C1[N+]#[C-]
InChIInChI=1S/C16H8F3N3O/c1-10-12(20-2)13(14(21-3)22-4)23-15(10,16(17,18)19)11-8-6-5-7-9-11/h5-9H,1H3
InChIKeyUOFZPSZRFDGFPF-UHFFFAOYSA-N
XLogP4.68
TPSA22.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 124504838
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774329
2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098076
2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile
CID 91526075
2,2-difluoro-3-phenyl-3-(trifluoromethyl)oxirane
CID 14874563
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
(3S,5R)-5-methyl-3-phenyl-3-(trifluoromethyl)-1,2,4-trioxolane
CID 102063010
4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 154720302
3-methyl-5-phenyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-trioxolane
CID 10683697
3,6-dimethyl-2,3a,5,6a-tetraphenylfuro[3,2-b]furan
CID 15650118
2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid
CID 88801901

Frequently Asked Questions

What is the IUPAC name of 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan?
The IUPAC name of 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan (CID 176630298) is 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan.
What is the SMILES notation for 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan?
The canonical SMILES for 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan is [C-]#[N+]C([N+]#[C-])=C1OC(c2ccccc2)(C(F)(F)F)C(C)=C1[N+]#[C-].
What is the InChIKey of 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan?
The InChIKey is UOFZPSZRFDGFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c1-10-12(20-2)13(14(21-3)22-4)23-15(10,16(17,18)19)11-8-6-5-7-9-11/h5-9H,1H3.
What are the key properties of 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan?
5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan has a molecular weight of 315.25 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan is sourced from PubChem (CID 176630298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).