3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide

C17H14Cl3FN2O3 — CID 27316862

IUPAC3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H14Cl3FN2O3/c18-12-7-14(20)15(8-13(12)19)26-9-17(25)23(6-5-16(22)24)11-3-1-10(21)2-4-11/h1-4,7-8H,5-6,9H2,(H2,22,24)
InChIKeyVBRMXKUWJSYGPH-UHFFFAOYSA-N
MW419.67 g/mol
LogP4.07
Rot. Bonds7

About 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide

3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide (PubChem CID 27316862) has the molecular formula C17H14Cl3FN2O3 and a molecular weight of 419.67 g/mol. Its IUPAC name is 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
PubChem CID27316862
Molecular FormulaC17H14Cl3FN2O3
Molecular Weight419.67 g/mol
Exact Mass418.01
IUPAC Name3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H14Cl3FN2O3/c18-12-7-14(20)15(8-13(12)19)26-9-17(25)23(6-5-16(22)24)11-3-1-10(21)2-4-11/h1-4,7-8H,5-6,9H2,(H2,22,24)
InChIKeyVBRMXKUWJSYGPH-UHFFFAOYSA-N
XLogP4.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 54.07
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

3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 37323341
3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
CID 27310527
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832719
3-(N-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]anilino)propanamide
CID 37324442
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 26966135
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
3-(N-[2-(2,6-dichlorophenoxy)acetyl]anilino)propanamide
CID 51263825
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 24526221
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide?
The IUPAC name of 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide (CID 27316862) is 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide.
What is the SMILES notation for 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide?
The canonical SMILES for 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide is NC(=O)CCN(C(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide?
The InChIKey is VBRMXKUWJSYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3FN2O3/c18-12-7-14(20)15(8-13(12)19)26-9-17(25)23(6-5-16(22)24)11-3-1-10(21)2-4-11/h1-4,7-8H,5-6,9H2,(H2,22,24).
What are the key properties of 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide?
3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide has a molecular weight of 419.67 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide is sourced from PubChem (CID 27316862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).