N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide

C20H19Cl3FNO3 — CID 52739663

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H19Cl3FNO3/c21-15-9-17(23)18(10-16(15)22)28-11-19(26)25-12-20(4-6-27-7-5-20)13-2-1-3-14(24)8-13/h1-3,8-10H,4-7,11-12H2,(H,25,26)
InChIKeyQSRMXMNGYQTRGY-UHFFFAOYSA-N
MW446.73 g/mol
LogP5.03
Rot. Bonds6

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 52739663) has the molecular formula C20H19Cl3FNO3 and a molecular weight of 446.73 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID52739663
Molecular FormulaC20H19Cl3FNO3
Molecular Weight446.73 g/mol
Exact Mass445.04
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H19Cl3FNO3/c21-15-9-17(23)18(10-16(15)22)28-11-19(26)25-12-20(4-6-27-7-5-20)13-2-1-3-14(24)8-13/h1-3,8-10H,4-7,11-12H2,(H,25,26)
InChIKeyQSRMXMNGYQTRGY-UHFFFAOYSA-N
XLogP5.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 51125078
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-morpholin-3-ylacetamide
CID 56911914
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]propanamide
CID 46974939
2-(5-methyl-2-nitrophenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 47057881
2-(2,4-dichlorophenoxy)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 42145569
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
2-[4-(4-fluorobenzoyl)phenoxy]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55849523
2-(4-fluorophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 46976047
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-fluorobenzamide
CID 112503018

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 52739663) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is QSRMXMNGYQTRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3FNO3/c21-15-9-17(23)18(10-16(15)22)28-11-19(26)25-12-20(4-6-27-7-5-20)13-2-1-3-14(24)8-13/h1-3,8-10H,4-7,11-12H2,(H,25,26).
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 446.73 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 52739663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).