4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide

C15H11BrCl3NO2 — CID 3092433

IUPAC4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
SMILESO=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrCl3NO2/c16-11-8-6-10(7-9-11)13(21)20-14(15(17,18)19)22-12-4-2-1-3-5-12/h1-9,14H,(H,20,21)
InChIKeyRYSWRVYBYBNVSU-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.95
Rot. Bonds4

About 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide

4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide (PubChem CID 3092433) has the molecular formula C15H11BrCl3NO2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
PubChem CID3092433
Molecular FormulaC15H11BrCl3NO2
Molecular Weight423.52 g/mol
Exact Mass420.90
IUPAC Name4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
SMILESO=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrCl3NO2/c16-11-8-6-10(7-9-11)13(21)20-14(15(17,18)19)22-12-4-2-1-3-5-12/h1-9,14H,(H,20,21)
InChIKeyRYSWRVYBYBNVSU-UHFFFAOYSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]thiophene-2-carboxamide
CID 45125850
2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708
4-iodo-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 5238898
N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 1345577
2-nitro-N-[(1R)-2,2,2-trichloro-1-phenoxyethyl]benzamide
CID 7036244
N-[(1R)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1203286
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
2-hydroxy-N-[2,2,2-trichloro-1-(4-methylphenoxy)ethyl]benzamide
CID 12926279
N-(2,2,2-trichloro-1-phenoxyethyl)morpholine-4-carboxamide
CID 2831270

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide?
The IUPAC name of 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide (CID 3092433) is 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide is O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide?
The InChIKey is RYSWRVYBYBNVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl3NO2/c16-11-8-6-10(7-9-11)13(21)20-14(15(17,18)19)22-12-4-2-1-3-5-12/h1-9,14H,(H,20,21).
What are the key properties of 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide?
4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide has a molecular weight of 423.52 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide is sourced from PubChem (CID 3092433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).