1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide

C23H26BrF3N2O2 — CID 45135947

IUPAC1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
SMILESBr.CCOc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N2O2.BrH/c1-2-30-20-12-10-17(11-13-20)21(29)16-28(22-9-4-3-5-14-27-22)19-8-6-7-18(15-19)23(24,25)26;/h6-8,10-13,15H,2-5,9,14,16H2,1H3;1H
InChIKeyFMOURARZSKGCNN-UHFFFAOYSA-N
MW499.37 g/mol
LogP6.34
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide

1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide (PubChem CID 45135947) has the molecular formula C23H26BrF3N2O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
PubChem CID45135947
Molecular FormulaC23H26BrF3N2O2
Molecular Weight499.37 g/mol
Exact Mass498.11
IUPAC Name1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
SMILESBr.CCOc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N2O2.BrH/c1-2-30-20-12-10-17(11-13-20)21(29)16-28(22-9-4-3-5-14-27-22)19-8-6-7-18(15-19)23(24,25)26;/h6-8,10-13,15H,2-5,9,14,16H2,1H3;1H
InChIKeyFMOURARZSKGCNN-UHFFFAOYSA-N
XLogP6.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide 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

1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135944
1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135968
1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4752515
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide
CID 45135860
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
1-(4-methoxyphenyl)-2-[3-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751857
1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide
CID 45135597
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-3-methylanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751114
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136166
1-(2-fluoro-4-methoxyphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136122
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-phenylphenyl)ethanone
CID 4751482

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide (CID 45135947) is 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide is Br.CCOc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The InChIKey is FMOURARZSKGCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2.BrH/c1-2-30-20-12-10-17(11-13-20)21(29)16-28(22-9-4-3-5-14-27-22)19-8-6-7-18(15-19)23(24,25)26;/h6-8,10-13,15H,2-5,9,14,16H2,1H3;1H.
What are the key properties of 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide has a molecular weight of 499.37 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).