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

C21H21BrF4N2O — CID 45135968

IUPAC1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C21H20F4N2O.BrH/c22-17-10-8-15(9-11-17)19(28)14-27(20-7-2-1-3-12-26-20)18-6-4-5-16(13-18)21(23,24)25;/h4-6,8-11,13H,1-3,7,12,14H2;1H
InChIKeyQGNMFSPKWZGTER-UHFFFAOYSA-N
MW473.31 g/mol
LogP6.08
Rot. Bonds4

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

1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide (PubChem CID 45135968) has the molecular formula C21H21BrF4N2O and a molecular weight of 473.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
PubChem CID45135968
Molecular FormulaC21H21BrF4N2O
Molecular Weight473.31 g/mol
Exact Mass472.08
IUPAC Name1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C21H20F4N2O.BrH/c22-17-10-8-15(9-11-17)19(28)14-27(20-7-2-1-3-12-26-20)18-6-4-5-16(13-18)21(23,24)25;/h4-6,8-11,13H,1-3,7,12,14H2;1H
InChIKeyQGNMFSPKWZGTER-UHFFFAOYSA-N
XLogP6.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-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-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
1-(4-fluorophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136237
1-(2,4-dimethylphenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136102
1-(4-bromophenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136234
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 113175132

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide (CID 45135968) is 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide is Br.O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
The InChIKey is QGNMFSPKWZGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O.BrH/c22-17-10-8-15(9-11-17)19(28)14-27(20-7-2-1-3-12-26-20)18-6-4-5-16(13-18)21(23,24)25;/h4-6,8-11,13H,1-3,7,12,14H2;1H.
What are the key properties of 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide?
1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide has a molecular weight of 473.31 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45135968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).