N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide

C17H23F2NO2 — CID 20790192

IUPACN-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide
SMILESC=C(C)CC(OCc1cc(F)cc(F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23F2NO2/c1-11(2)6-15(16(21)20-17(3,4)5)22-10-12-7-13(18)9-14(19)8-12/h7-9,15H,1,6,10H2,2-5H3,(H,20,21)
InChIKeyXBMISPQBKHFPMD-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.73
Rot. Bonds6

About N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide

N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide (PubChem CID 20790192) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide
PubChem CID20790192
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC NameN-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide
SMILESC=C(C)CC(OCc1cc(F)cc(F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23F2NO2/c1-11(2)6-15(16(21)20-17(3,4)5)22-10-12-7-13(18)9-14(19)8-12/h7-9,15H,1,6,10H2,2-5H3,(H,20,21)
InChIKeyXBMISPQBKHFPMD-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide?
The IUPAC name of N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide (CID 20790192) is N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide.
What is the SMILES notation for N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide?
The canonical SMILES for N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide is C=C(C)CC(OCc1cc(F)cc(F)c1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide?
The InChIKey is XBMISPQBKHFPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-11(2)6-15(16(21)20-17(3,4)5)22-10-12-7-13(18)9-14(19)8-12/h7-9,15H,1,6,10H2,2-5H3,(H,20,21).
What are the key properties of N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide?
N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide has a molecular weight of 311.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpent-4-enamide is sourced from PubChem (CID 20790192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).