N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide

C18H17FN2O2 — CID 150960952

IUPACN-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C#N)(CF)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17FN2O2/c1-13-3-7-15(8-4-13)18(11-19,12-20)21-17(22)14-5-9-16(23-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyLMBRJESSYUANOU-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.12
Rot. Bonds5

About N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide

N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide (PubChem CID 150960952) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide
PubChem CID150960952
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC NameN-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C#N)(CF)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17FN2O2/c1-13-3-7-15(8-4-13)18(11-19,12-20)21-17(22)14-5-9-16(23-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyLMBRJESSYUANOU-UHFFFAOYSA-N
XLogP3.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.12
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-(4-methylphenyl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide (CID 150960952) is N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C#N)(CF)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide?
The InChIKey is LMBRJESSYUANOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-13-3-7-15(8-4-13)18(11-19,12-20)21-17(22)14-5-9-16(23-2)10-6-14/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide?
N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide has a molecular weight of 312.34 g/mol, XLogP of 3.12, 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-(4-methylphenyl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 150960952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).