2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C16H8F3N3O — CID 124504838

IUPAC2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)O[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3/t15-/m0/s1
InChIKeyHALXLBYMOUPGRG-HNNXBMFYSA-N
MW315.25 g/mol
LogP3.62
Rot. Bonds1

About 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 124504838) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID124504838
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)O[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3/t15-/m0/s1
InChIKeyHALXLBYMOUPGRG-HNNXBMFYSA-N
XLogP3.62
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 89244114
2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile
CID 158444918
2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 177400030
2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 86667572
5-(diisocyanomethylidene)-4-isocyano-3-methyl-2-phenyl-2-(trifluoromethyl)furan
CID 176630298
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88550943
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88857407
2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 159310165
2-[3-cyano-4-[2-[5-[2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 86667562
2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile
CID 155371731
2-[3-cyano-4-[(E)-2-[5-[(2,6-diphenylpyran-4-ylidene)methyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 59052830
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 124504838) is 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)O[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is HALXLBYMOUPGRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3/t15-/m0/s1.
What are the key properties of 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 315.25 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 124504838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).