N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide

C17H15FN2O2 — CID 152580947

IUPACN-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C#N)(CF)c2ccccc2)cc1
InChIInChI=1S/C17H15FN2O2/c1-22-15-9-7-13(8-10-15)16(21)20-17(11-18,12-19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyYTLQCGGQEJHXGV-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.81
Rot. Bonds5

About N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide

N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide (PubChem CID 152580947) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide
PubChem CID152580947
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC NameN-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C#N)(CF)c2ccccc2)cc1
InChIInChI=1S/C17H15FN2O2/c1-22-15-9-7-13(8-10-15)16(21)20-17(11-18,12-19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyYTLQCGGQEJHXGV-UHFFFAOYSA-N
XLogP2.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide?
The IUPAC name of N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide (CID 152580947) is N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide.
What is the SMILES notation for N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide?
The canonical SMILES for N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide is COc1ccc(C(=O)NC(C#N)(CF)c2ccccc2)cc1.
What is the InChIKey of N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide?
The InChIKey is YTLQCGGQEJHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-22-15-9-7-13(8-10-15)16(21)20-17(11-18,12-19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide?
N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide has a molecular weight of 298.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide is sourced from PubChem (CID 152580947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).