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

C19H17BrClF3N2O3 — CID 108934111

IUPAC4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1ccccc1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H17BrClF3N2O3/c20-13-7-8-16(14(21)10-13)29-9-3-6-17(27)26-15-5-2-1-4-12(15)11-25-18(28)19(22,23)24/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,25,28)(H,26,27)
InChIKeyBDRUGEATBWSMMB-UHFFFAOYSA-N
MW493.71 g/mol
LogP5.08
Rot. Bonds8

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

4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (PubChem CID 108934111) has the molecular formula C19H17BrClF3N2O3 and a molecular weight of 493.71 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
PubChem CID108934111
Molecular FormulaC19H17BrClF3N2O3
Molecular Weight493.71 g/mol
Exact Mass492.01
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1ccccc1CNC(=O)C(F)(F)F
InChIInChI=1S/C19H17BrClF3N2O3/c20-13-7-8-16(14(21)10-13)29-9-3-6-17(27)26-15-5-2-1-4-12(15)11-25-18(28)19(22,23)24/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,25,28)(H,26,27)
InChIKeyBDRUGEATBWSMMB-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-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (CID 108934111) is 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is O=C(CCCOc1ccc(Br)cc1Cl)Nc1ccccc1CNC(=O)C(F)(F)F.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The InChIKey is BDRUGEATBWSMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O3/c20-13-7-8-16(14(21)10-13)29-9-3-6-17(27)26-15-5-2-1-4-12(15)11-25-18(28)19(22,23)24/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,25,28)(H,26,27).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
4-(4-bromo-2-chlorophenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]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-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 108934111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).