N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide

C17H12F4N2O2 — CID 86630810

IUPACN-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide
SMILESCOc1c(F)c(-c2ccccc2)c(C)c(C#N)c1NC(=O)C(F)(F)F
InChIInChI=1S/C17H12F4N2O2/c1-9-11(8-22)14(23-16(24)17(19,20)21)15(25-2)13(18)12(9)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,23,24)
InChIKeyDYPIFKSBNSAXHH-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.18
Rot. Bonds3

About N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide

N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide (PubChem CID 86630810) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide
PubChem CID86630810
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC NameN-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide
SMILESCOc1c(F)c(-c2ccccc2)c(C)c(C#N)c1NC(=O)C(F)(F)F
InChIInChI=1S/C17H12F4N2O2/c1-9-11(8-22)14(23-16(24)17(19,20)21)15(25-2)13(18)12(9)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,23,24)
InChIKeyDYPIFKSBNSAXHH-UHFFFAOYSA-N
XLogP4.18
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide (CID 86630810) is N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide is COc1c(F)c(-c2ccccc2)c(C)c(C#N)c1NC(=O)C(F)(F)F.
What is the InChIKey of N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is DYPIFKSBNSAXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-9-11(8-22)14(23-16(24)17(19,20)21)15(25-2)13(18)12(9)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,23,24).
What are the key properties of N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide?
N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 352.29 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-5-fluoro-6-methoxy-3-methyl-4-phenylphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86630810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).