(E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C17H22F3NO2 — CID 55763532

IUPAC(E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/c1ccc(C2CC2C)o1
InChIInChI=1S/C17H22F3NO2/c1-3-4-9-21(11-17(18,19)20)16(22)8-6-13-5-7-15(23-13)14-10-12(14)2/h5-8,12,14H,3-4,9-11H2,1-2H3/b8-6+
InChIKeyDPDBCYJKINAOTL-SOFGYWHQSA-N
MW329.36 g/mol
LogP4.61
Rot. Bonds7

About (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 55763532) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID55763532
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/c1ccc(C2CC2C)o1
InChIInChI=1S/C17H22F3NO2/c1-3-4-9-21(11-17(18,19)20)16(22)8-6-13-5-7-15(23-13)14-10-12(14)2/h5-8,12,14H,3-4,9-11H2,1-2H3/b8-6+
InChIKeyDPDBCYJKINAOTL-SOFGYWHQSA-N
XLogP4.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 55763532) is (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCCCN(CC(F)(F)F)C(=O)/C=C/c1ccc(C2CC2C)o1.
What is the InChIKey of (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is DPDBCYJKINAOTL-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-3-4-9-21(11-17(18,19)20)16(22)8-6-13-5-7-15(23-13)14-10-12(14)2/h5-8,12,14H,3-4,9-11H2,1-2H3/b8-6+.
What are the key properties of (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 329.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 55763532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).