(2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide

C20H26F2N2O — CID 129055915

IUPAC(2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide
SMILESC=C(/C(=C\N(C)C)C(=O)Nc1cccc2c1C(C)CC2(C)C)C(F)F
InChIInChI=1S/C20H26F2N2O/c1-12-10-20(3,4)15-8-7-9-16(17(12)15)23-19(25)14(11-24(5)6)13(2)18(21)22/h7-9,11-12,18H,2,10H2,1,3-6H3,(H,23,25)/b14-11+
InChIKeyYXBCOXYRAXULQG-SDNWHVSQSA-N
MW348.44 g/mol
LogP4.68
Rot. Bonds5

About (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide

(2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide (PubChem CID 129055915) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide.

Molecular Properties

Compound Name(2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide
PubChem CID129055915
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide
SMILESC=C(/C(=C\N(C)C)C(=O)Nc1cccc2c1C(C)CC2(C)C)C(F)F
InChIInChI=1S/C20H26F2N2O/c1-12-10-20(3,4)15-8-7-9-16(17(12)15)23-19(25)14(11-24(5)6)13(2)18(21)22/h7-9,11-12,18H,2,10H2,1,3-6H3,(H,23,25)/b14-11+
InChIKeyYXBCOXYRAXULQG-SDNWHVSQSA-N
XLogP4.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide?
The IUPAC name of (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide (CID 129055915) is (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide.
What is the SMILES notation for (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide?
The canonical SMILES for (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide is C=C(/C(=C\N(C)C)C(=O)Nc1cccc2c1C(C)CC2(C)C)C(F)F.
What is the InChIKey of (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide?
The InChIKey is YXBCOXYRAXULQG-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-12-10-20(3,4)15-8-7-9-16(17(12)15)23-19(25)14(11-24(5)6)13(2)18(21)22/h7-9,11-12,18H,2,10H2,1,3-6H3,(H,23,25)/b14-11+.
What are the key properties of (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide?
(2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide has a molecular weight of 348.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(difluoromethyl)-2-(dimethylaminomethylidene)-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)but-3-enamide is sourced from PubChem (CID 129055915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).