N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide

C13H9BrCl3NO2S — CID 45125850

IUPACN-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide
SMILESO=C(NC(Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C13H9BrCl3NO2S/c14-8-3-5-9(6-4-8)20-12(13(15,16)17)18-11(19)10-2-1-7-21-10/h1-7,12H,(H,18,19)
InChIKeyOOCWAJRQYKPXDU-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.02
Rot. Bonds4

About N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide

N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide (PubChem CID 45125850) has the molecular formula C13H9BrCl3NO2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide
PubChem CID45125850
Molecular FormulaC13H9BrCl3NO2S
Molecular Weight429.55 g/mol
Exact Mass426.86
IUPAC NameN-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide
SMILESO=C(NC(Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C13H9BrCl3NO2S/c14-8-3-5-9(6-4-8)20-12(13(15,16)17)18-11(19)10-2-1-7-21-10/h1-7,12H,(H,18,19)
InChIKeyOOCWAJRQYKPXDU-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N-[(S)-(4-bromophenyl)-phenylmethyl]thiophene-2-carboxamide
CID 95151159
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
N-[1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 3109865
N-[(1S)-1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 985107
2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 5083790
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
[2-phenyl-2-(thiophene-2-carbonylamino)ethyl] thiophene-2-carboxylate
CID 3585331
2-hydroxy-N-[2,2,2-trichloro-1-(4-methylphenoxy)ethyl]benzamide
CID 12926279

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide (CID 45125850) is N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide is O=C(NC(Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide?
The InChIKey is OOCWAJRQYKPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl3NO2S/c14-8-3-5-9(6-4-8)20-12(13(15,16)17)18-11(19)10-2-1-7-21-10/h1-7,12H,(H,18,19).
What are the key properties of N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide?
N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45125850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).