2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C22H19F3N4O — CID 11350444

IUPAC2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H19F3N4O/c1-21(22(23,24)25)19(18(14-28)20(30-21)16(12-26)13-27)15-6-8-17(9-7-15)29-10-4-2-3-5-11-29/h6-9H,2-5,10-11H2,1H3
InChIKeyNIMACOGAXQDRSV-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.00
Rot. Bonds2

About 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 11350444) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID11350444
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H19F3N4O/c1-21(22(23,24)25)19(18(14-28)20(30-21)16(12-26)13-27)15-6-8-17(9-7-15)29-10-4-2-3-5-11-29/h6-9H,2-5,10-11H2,1H3
InChIKeyNIMACOGAXQDRSV-UHFFFAOYSA-N
XLogP5.00
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 11350444) is 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is NIMACOGAXQDRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-21(22(23,24)25)19(18(14-28)20(30-21)16(12-26)13-27)15-6-8-17(9-7-15)29-10-4-2-3-5-11-29/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 412.42 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).