4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C18H28ClFN2O — CID 119395181

IUPAC4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C(C)CCc2cccc(F)c2)C1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-14(8-9-15-5-3-7-17(19)11-15)18(22)21-10-4-6-16(13-21)12-20-2;/h3,5,7,11,14,16,20H,4,6,8-10,12-13H2,1-2H3;1H
InChIKeyPHRBGTRHNFZPIV-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.27
Rot. Bonds6

About 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119395181) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119395181
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C(C)CCc2cccc(F)c2)C1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-14(8-9-15-5-3-7-17(19)11-15)18(22)21-10-4-6-16(13-21)12-20-2;/h3,5,7,11,14,16,20H,4,6,8-10,12-13H2,1-2H3;1H
InChIKeyPHRBGTRHNFZPIV-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119483635
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
2-(3-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538803
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730
1-[2-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119466502
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119395181) is 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN(C(=O)C(C)CCc2cccc(F)c2)C1.Cl.
What is the InChIKey of 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is PHRBGTRHNFZPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O.ClH/c1-14(8-9-15-5-3-7-17(19)11-15)18(22)21-10-4-6-16(13-21)12-20-2;/h3,5,7,11,14,16,20H,4,6,8-10,12-13H2,1-2H3;1H.
What are the key properties of 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 342.89 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119395181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).