N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide

C22H13F5N2O3 — CID 101116404

IUPACN-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide
SMILESN#Cc1ccc(-c2ccc(OCC(c3c(F)c(F)c(F)c(F)c3F)N(O)C=O)cc2)cc1
InChIInChI=1S/C22H13F5N2O3/c23-18-17(19(24)21(26)22(27)20(18)25)16(29(31)11-30)10-32-15-7-5-14(6-8-15)13-3-1-12(9-28)2-4-13/h1-8,11,16,31H,10H2
InChIKeySSNAOHJHAFSGBQ-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.89
Rot. Bonds7

About N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide

N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide (PubChem CID 101116404) has the molecular formula C22H13F5N2O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide
PubChem CID101116404
Molecular FormulaC22H13F5N2O3
Molecular Weight448.35 g/mol
Exact Mass448.08
IUPAC NameN-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide
SMILESN#Cc1ccc(-c2ccc(OCC(c3c(F)c(F)c(F)c(F)c3F)N(O)C=O)cc2)cc1
InChIInChI=1S/C22H13F5N2O3/c23-18-17(19(24)21(26)22(27)20(18)25)16(29(31)11-30)10-32-15-7-5-14(6-8-15)13-3-1-12(9-28)2-4-13/h1-8,11,16,31H,10H2
InChIKeySSNAOHJHAFSGBQ-UHFFFAOYSA-N
XLogP4.89
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide (CID 101116404) is N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide is N#Cc1ccc(-c2ccc(OCC(c3c(F)c(F)c(F)c(F)c3F)N(O)C=O)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide?
The InChIKey is SSNAOHJHAFSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O3/c23-18-17(19(24)21(26)22(27)20(18)25)16(29(31)11-30)10-32-15-7-5-14(6-8-15)13-3-1-12(9-28)2-4-13/h1-8,11,16,31H,10H2.
What are the key properties of N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide?
N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide has a molecular weight of 448.35 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyanophenyl)phenoxy]-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-N-hydroxyformamide is sourced from PubChem (CID 101116404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).