1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride

C21H25Cl2F2NO — CID 158177001

IUPAC1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride
SMILESCN1CCC(Cc2cccc(CC(=O)c3c(F)cccc3F)c2)CC1.Cl.Cl
InChIInChI=1S/C21H23F2NO.2ClH/c1-24-10-8-15(9-11-24)12-16-4-2-5-17(13-16)14-20(25)21-18(22)6-3-7-19(21)23;;/h2-7,13,15H,8-12,14H2,1H3;2*1H
InChIKeyPINMVKUJMVSXOT-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.12
Rot. Bonds5

About 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride

1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride (PubChem CID 158177001) has the molecular formula C21H25Cl2F2NO and a molecular weight of 416.34 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride
PubChem CID158177001
Molecular FormulaC21H25Cl2F2NO
Molecular Weight416.34 g/mol
Exact Mass415.13
IUPAC Name1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride
SMILESCN1CCC(Cc2cccc(CC(=O)c3c(F)cccc3F)c2)CC1.Cl.Cl
InChIInChI=1S/C21H23F2NO.2ClH/c1-24-10-8-15(9-11-24)12-16-4-2-5-17(13-16)14-20(25)21-18(22)6-3-7-19(21)23;;/h2-7,13,15H,8-12,14H2,1H3;2*1H
InChIKeyPINMVKUJMVSXOT-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;hydrochloride
CID 160688271
1-cyclopropyl-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone
CID 58138677
ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895
2-fluoro-6-[(1-methylpiperidin-4-yl)methyl]aniline
CID 105479556
1-(2-fluorophenyl)-N-methyl-N-[[3-[(1-methylpiperidin-4-yl)methyl]phenyl]methyl]cyclopentan-1-amine;dihydrochloride
CID 122459134
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
4-benzyl-1-methylpiperidine;ethane
CID 142009767
1-[3-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-4-methylpiperazine
CID 75518320
4-(2-fluorophenyl)-N-[[3-[(1-methylpiperidin-4-yl)methyl]phenyl]methyl]oxan-4-amine
CID 122459114
4-[(3,5-difluorophenyl)methyl]-1-methylpiperidine
CID 155020969
1-(4-fluorophenyl)-2-[3-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]ethanone
CID 58138663
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride (CID 158177001) is 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride is CN1CCC(Cc2cccc(CC(=O)c3c(F)cccc3F)c2)CC1.Cl.Cl.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride?
The InChIKey is PINMVKUJMVSXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO.2ClH/c1-24-10-8-15(9-11-24)12-16-4-2-5-17(13-16)14-20(25)21-18(22)6-3-7-19(21)23;;/h2-7,13,15H,8-12,14H2,1H3;2*1H.
What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride?
1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride has a molecular weight of 416.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethanone;dihydrochloride is sourced from PubChem (CID 158177001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).