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

C22H24BrF3N2O — CID 45135944

IUPAC1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N2O.BrH/c1-16-9-11-17(12-10-16)20(28)15-27(21-8-3-2-4-13-26-21)19-7-5-6-18(14-19)22(23,24)25;/h5-7,9-12,14H,2-4,8,13,15H2,1H3;1H
InChIKeyZWVRFBBCJWQIME-UHFFFAOYSA-N
MW469.35 g/mol
LogP6.25
Rot. Bonds4

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

1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide (PubChem CID 45135944) has the molecular formula C22H24BrF3N2O and a molecular weight of 469.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
PubChem CID45135944
Molecular FormulaC22H24BrF3N2O
Molecular Weight469.35 g/mol
Exact Mass468.10
IUPAC Name1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H23F3N2O.BrH/c1-16-9-11-17(12-10-16)20(28)15-27(21-8-3-2-4-13-26-21)19-7-5-6-18(14-19)22(23,24)25;/h5-7,9-12,14H,2-4,8,13,15H2,1H3;1H
InChIKeyZWVRFBBCJWQIME-UHFFFAOYSA-N
XLogP6.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135968
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135947
2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]-1-thiophen-2-ylethanone;hydrobromide
CID 45135860
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135874
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-phenylethanone
CID 4751842
1-(4-fluorophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136237
1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136171
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136234
N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 68877581

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide (CID 45135944) is 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide is Br.Cc1ccc(C(=O)CN(C2=NCCCCC2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The InChIKey is ZWVRFBBCJWQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O.BrH/c1-16-9-11-17(12-10-16)20(28)15-27(21-8-3-2-4-13-26-21)19-7-5-6-18(14-19)22(23,24)25;/h5-7,9-12,14H,2-4,8,13,15H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide has a molecular weight of 469.35 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).