4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide

C19H17BrClF3N2O3 — CID 108933726

IUPAC4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H17BrClF3N2O3/c20-13-5-8-16(15(21)10-13)29-9-1-2-17(27)25-11-12-3-6-14(7-4-12)26-18(28)19(22,23)24/h3-8,10H,1-2,9,11H2,(H,25,27)(H,26,28)
InChIKeyAXKOLPJUGMNCGQ-UHFFFAOYSA-N
MW493.71 g/mol
LogP5.08
Rot. Bonds8

About 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide

4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide (PubChem CID 108933726) has the molecular formula C19H17BrClF3N2O3 and a molecular weight of 493.71 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
PubChem CID108933726
Molecular FormulaC19H17BrClF3N2O3
Molecular Weight493.71 g/mol
Exact Mass492.01
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H17BrClF3N2O3/c20-13-5-8-16(15(21)10-13)29-9-1-2-17(27)25-11-12-3-6-14(7-4-12)26-18(28)19(22,23)24/h3-8,10H,1-2,9,11H2,(H,25,27)(H,26,28)
InChIKeyAXKOLPJUGMNCGQ-UHFFFAOYSA-N
XLogP5.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 55.08
H-Bond Donors ≤ 52
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 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide (CID 108933726) is 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide is O=C(CCCOc1ccc(Br)cc1Cl)NCc1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
The InChIKey is AXKOLPJUGMNCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O3/c20-13-5-8-16(15(21)10-13)29-9-1-2-17(27)25-11-12-3-6-14(7-4-12)26-18(28)19(22,23)24/h3-8,10H,1-2,9,11H2,(H,25,27)(H,26,28).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide has a molecular weight of 493.71 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide is sourced from PubChem (CID 108933726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).