1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide

C21H23BrF2N2O2 — CID 45136171

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.Cc1ccccc1N(CC(=O)c1ccc(OC(F)F)cc1)C1=NCCCC1
InChIInChI=1S/C21H22F2N2O2.BrH/c1-15-6-2-3-7-18(15)25(20-8-4-5-13-24-20)14-19(26)16-9-11-17(12-10-16)27-21(22)23;/h2-3,6-7,9-12,21H,4-5,8,13-14H2,1H3;1H
InChIKeyNWGHIKRTPAMWJR-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.45
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide

1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (PubChem CID 45136171) has the molecular formula C21H23BrF2N2O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
PubChem CID45136171
Molecular FormulaC21H23BrF2N2O2
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
SMILESBr.Cc1ccccc1N(CC(=O)c1ccc(OC(F)F)cc1)C1=NCCCC1
InChIInChI=1S/C21H22F2N2O2.BrH/c1-15-6-2-3-7-18(15)25(20-8-4-5-13-24-20)14-19(26)16-9-11-17(12-10-16)27-21(22)23;/h2-3,6-7,9-12,21H,4-5,8,13-14H2,1H3;1H
InChIKeyNWGHIKRTPAMWJR-UHFFFAOYSA-N
XLogP5.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136235
2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-phenylethanone
CID 4751842
1-[4-(difluoromethoxy)phenyl]-2-[4-methoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4751373
2-[2,4-dimethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methylphenyl)ethanone
CID 4751477
1-(3,4-dimethoxyphenyl)-2-[2,5-dimethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136201
2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 45136017
1-(2,4-dimethylphenyl)-2-[2-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751093
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135874
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
1-(4-ethoxyphenyl)-2-(N-(4-methyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino)ethanone;hydrobromide
CID 45135597
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-4-oxobutanamide
CID 55344317
methyl 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58304059

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (CID 45136171) is 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is Br.Cc1ccccc1N(CC(=O)c1ccc(OC(F)F)cc1)C1=NCCCC1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
The InChIKey is NWGHIKRTPAMWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2.BrH/c1-15-6-2-3-7-18(15)25(20-8-4-5-13-24-20)14-19(26)16-9-11-17(12-10-16)27-21(22)23;/h2-3,6-7,9-12,21H,4-5,8,13-14H2,1H3;1H.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?
1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide has a molecular weight of 453.33 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45136171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).