4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C17H25ClF2N2O — CID 119396922

IUPAC4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCCc2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C17H24F2N2O.ClH/c1-20-11-14-5-3-9-21(12-14)17(22)6-2-4-13-7-8-15(18)16(19)10-13;/h7-8,10,14,20H,2-6,9,11-12H2,1H3;1H
InChIKeySJWLQHJQBNDSGJ-UHFFFAOYSA-N
MW346.85 g/mol
LogP3.17
Rot. Bonds6

About 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119396922) has the molecular formula C17H25ClF2N2O and a molecular weight of 346.85 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119396922
Molecular FormulaC17H25ClF2N2O
Molecular Weight346.85 g/mol
Exact Mass346.16
IUPAC Name4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)CCCc2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C17H24F2N2O.ClH/c1-20-11-14-5-3-9-21(12-14)17(22)6-2-4-13-7-8-15(18)16(19)10-13;/h7-8,10,14,20H,2-6,9,11-12H2,1H3;1H
InChIKeySJWLQHJQBNDSGJ-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119397212
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851
1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42240080
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
N-methyl-4-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119398091
1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
CID 154895459
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
4-(3,4-dichlorophenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545173

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119396922) is 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN(C(=O)CCCc2ccc(F)c(F)c2)C1.Cl.
What is the InChIKey of 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is SJWLQHJQBNDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O.ClH/c1-20-11-14-5-3-9-21(12-14)17(22)6-2-4-13-7-8-15(18)16(19)10-13;/h7-8,10,14,20H,2-6,9,11-12H2,1H3;1H.
What are the key properties of 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 346.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119396922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).