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

C18H15BrClF3N2O3 — CID 108933465

IUPAC4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C18H15BrClF3N2O3/c19-11-7-8-15(12(20)10-11)28-9-3-6-16(26)24-13-4-1-2-5-14(13)25-17(27)18(21,22)23/h1-2,4-5,7-8,10H,3,6,9H2,(H,24,26)(H,25,27)
InChIKeyXYSDYRCOPRVHLF-UHFFFAOYSA-N
MW479.68 g/mol
LogP5.40
Rot. Bonds7

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

4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide (PubChem CID 108933465) has the molecular formula C18H15BrClF3N2O3 and a molecular weight of 479.68 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
PubChem CID108933465
Molecular FormulaC18H15BrClF3N2O3
Molecular Weight479.68 g/mol
Exact Mass477.99
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C18H15BrClF3N2O3/c19-11-7-8-15(12(20)10-11)28-9-3-6-16(26)24-13-4-1-2-5-14(13)25-17(27)18(21,22)23/h1-2,4-5,7-8,10H,3,6,9H2,(H,24,26)(H,25,27)
InChIKeyXYSDYRCOPRVHLF-UHFFFAOYSA-N
XLogP5.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 55.40
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]phenyl]butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide (CID 108933465) is 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide is O=C(CCCOc1ccc(Br)cc1Cl)Nc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The InChIKey is XYSDYRCOPRVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3N2O3/c19-11-7-8-15(12(20)10-11)28-9-3-6-16(26)24-13-4-1-2-5-14(13)25-17(27)18(21,22)23/h1-2,4-5,7-8,10H,3,6,9H2,(H,24,26)(H,25,27).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
4-(4-bromo-2-chlorophenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide has a molecular weight of 479.68 g/mol, XLogP of 5.40, 7 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]phenyl]butanamide is sourced from PubChem (CID 108933465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).