(E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile

C21H18F2N2 — CID 144775917

IUPAC(E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile
SMILESCC/C(C1=Cc2ccc(-c3ccc(F)c(F)c3)cc2C1)=C(/C#N)NC
InChIInChI=1S/C21H18F2N2/c1-3-18(21(12-24)25-2)17-9-14-5-4-13(8-16(14)10-17)15-6-7-19(22)20(23)11-15/h4-9,11,25H,3,10H2,1-2H3/b21-18+
InChIKeyVNXDBGDNPBIEOW-DYTRJAOYSA-N
MW336.39 g/mol
LogP4.98
Rot. Bonds4

About (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile

(E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile (PubChem CID 144775917) has the molecular formula C21H18F2N2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile
PubChem CID144775917
Molecular FormulaC21H18F2N2
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile
SMILESCC/C(C1=Cc2ccc(-c3ccc(F)c(F)c3)cc2C1)=C(/C#N)NC
InChIInChI=1S/C21H18F2N2/c1-3-18(21(12-24)25-2)17-9-14-5-4-13(8-16(14)10-17)15-6-7-19(22)20(23)11-15/h4-9,11,25H,3,10H2,1-2H3/b21-18+
InChIKeyVNXDBGDNPBIEOW-DYTRJAOYSA-N
XLogP4.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile?
The IUPAC name of (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile (CID 144775917) is (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile.
What is the SMILES notation for (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile?
The canonical SMILES for (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile is CC/C(C1=Cc2ccc(-c3ccc(F)c(F)c3)cc2C1)=C(/C#N)NC.
What is the InChIKey of (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile?
The InChIKey is VNXDBGDNPBIEOW-DYTRJAOYSA-N. The full InChI is InChI=1S/C21H18F2N2/c1-3-18(21(12-24)25-2)17-9-14-5-4-13(8-16(14)10-17)15-6-7-19(22)20(23)11-15/h4-9,11,25H,3,10H2,1-2H3/b21-18+.
What are the key properties of (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile?
(E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile has a molecular weight of 336.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3,4-difluorophenyl)-1H-inden-2-yl]-2-(methylamino)pent-2-enenitrile is sourced from PubChem (CID 144775917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).