2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide

C15H19F3N2O — CID 138723381

IUPAC2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide
SMILES[H]/N=C(\C)NC(=O)Cc1cc(C(C)(C)F)cc(C(C)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c1-9(19)20-13(21)7-10-5-11(14(2,3)16)8-12(6-10)15(4,17)18/h5-6,8H,7H2,1-4H3,(H2,19,20,21)
InChIKeyFQWJYBKOHJWYLZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.66
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide

2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide (PubChem CID 138723381) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide
PubChem CID138723381
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide
SMILES[H]/N=C(\C)NC(=O)Cc1cc(C(C)(C)F)cc(C(C)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c1-9(19)20-13(21)7-10-5-11(14(2,3)16)8-12(6-10)15(4,17)18/h5-6,8H,7H2,1-4H3,(H2,19,20,21)
InChIKeyFQWJYBKOHJWYLZ-UHFFFAOYSA-N
XLogP3.66
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide (CID 138723381) is 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide is [H]/N=C(\C)NC(=O)Cc1cc(C(C)(C)F)cc(C(C)(F)F)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide?
The InChIKey is FQWJYBKOHJWYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-9(19)20-13(21)7-10-5-11(14(2,3)16)8-12(6-10)15(4,17)18/h5-6,8H,7H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide?
2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide has a molecular weight of 300.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide is sourced from PubChem (CID 138723381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).