4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide

C18H15BrClF3N2O3 — CID 108933284

IUPAC4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H15BrClF3N2O3/c19-11-6-7-15(14(20)9-11)28-8-2-5-16(26)24-12-3-1-4-13(10-12)25-17(27)18(21,22)23/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,26)(H,25,27)
InChIKeyKMISLZWCVRDAMX-UHFFFAOYSA-N
MW479.68 g/mol
LogP5.40
Rot. Bonds7

About 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide

4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide (PubChem CID 108933284) has the molecular formula C18H15BrClF3N2O3 and a molecular weight of 479.68 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
PubChem CID108933284
Molecular FormulaC18H15BrClF3N2O3
Molecular Weight479.68 g/mol
Exact Mass477.99
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
SMILESO=C(CCCOc1ccc(Br)cc1Cl)Nc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H15BrClF3N2O3/c19-11-6-7-15(14(20)9-11)28-8-2-5-16(26)24-12-3-1-4-13(10-12)25-17(27)18(21,22)23/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,26)(H,25,27)
InChIKeyKMISLZWCVRDAMX-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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Related Compounds

4-(4-methylphenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933281
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
3-(3-bromophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
CID 108933360
N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]cyclopropanecarboxamide
CID 38324971
4-(4-bromophenoxy)-N-(3-chlorophenyl)butanamide
CID 7900115
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247
N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113232495
4-(2,4-dichlorophenoxy)-N-[3-[(1R)-1-hydroxyethyl]phenyl]butanamide
CID 40793146
[3-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl] acetate
CID 17341804
4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108766413

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide (CID 108933284) is 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide is O=C(CCCOc1ccc(Br)cc1Cl)Nc1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
The InChIKey is KMISLZWCVRDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3N2O3/c19-11-6-7-15(14(20)9-11)28-8-2-5-16(26)24-12-3-1-4-13(10-12)25-17(27)18(21,22)23/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,26)(H,25,27).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide?
4-(4-bromo-2-chlorophenoxy)-N-[3-[(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-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide is sourced from PubChem (CID 108933284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).