2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C22H20ClFN2O2 — CID 66539538

IUPAC2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2cccc(CNc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C22H20ClFN2O2/c1-15-5-7-17(8-6-15)26-22(27)14-28-19-4-2-3-16(11-19)13-25-18-9-10-21(24)20(23)12-18/h2-12,25H,13-14H2,1H3,(H,26,27)
InChIKeyDOWFBTLZDMCQFE-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.42
Rot. Bonds7

About 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539538) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539538
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC Name2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2cccc(CNc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C22H20ClFN2O2/c1-15-5-7-17(8-6-15)26-22(27)14-28-19-4-2-3-16(11-19)13-25-18-9-10-21(24)20(23)12-18/h2-12,25H,13-14H2,1H3,(H,26,27)
InChIKeyDOWFBTLZDMCQFE-UHFFFAOYSA-N
XLogP5.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
CID 106485098
3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
N-benzyl-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzamide
CID 7492272
N-(3-chloro-4-fluorophenyl)-2-(3-formylphenoxy)acetamide
CID 17202080
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757682
2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539319
3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539479
2-(3-chloro-4-fluorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 7751222
2-[4-[(2,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539227
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-2-(4-methylphenoxy)acetamide
CID 113047843

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 66539538) is 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2cccc(CNc3ccc(F)c(Cl)c3)c2)cc1.
What is the InChIKey of 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is DOWFBTLZDMCQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c1-15-5-7-17(8-6-15)26-22(27)14-28-19-4-2-3-16(11-19)13-25-18-9-10-21(24)20(23)12-18/h2-12,25H,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 398.87 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).