N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide

C20H16F4N2O2 — CID 45040616

IUPACN-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc2c(c1)COC2(CCCNC(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C20H16F4N2O2/c21-16-5-3-15(4-6-16)19(8-1-9-26-18(27)20(22,23)24)17-7-2-13(11-25)10-14(17)12-28-19/h2-7,10H,1,8-9,12H2,(H,26,27)
InChIKeyWAXPNSRROUWKMK-UHFFFAOYSA-N
MW392.35 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 45040616) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID45040616
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC NameN-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc2c(c1)COC2(CCCNC(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C20H16F4N2O2/c21-16-5-3-15(4-6-16)19(8-1-9-26-18(27)20(22,23)24)17-7-2-13(11-25)10-14(17)12-28-19/h2-7,10H,1,8-9,12H2,(H,26,27)
InChIKeyWAXPNSRROUWKMK-UHFFFAOYSA-N
XLogP3.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide (CID 45040616) is N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide is N#Cc1ccc2c(c1)COC2(CCCNC(=O)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is WAXPNSRROUWKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2/c21-16-5-3-15(4-6-16)19(8-1-9-26-18(27)20(22,23)24)17-7-2-13(11-25)10-14(17)12-28-19/h2-7,10H,1,8-9,12H2,(H,26,27).
What are the key properties of N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 392.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 45040616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).