1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one

C16H22ClFN2O — CID 115761707

IUPAC1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H22ClFN2O/c1-11(2)16(21)20-7-5-14(6-8-20)19-10-12-9-13(17)3-4-15(12)18/h3-4,9,11,14,19H,5-8,10H2,1-2H3
InChIKeyJPVUONXMSYURBR-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 115761707) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID115761707
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(NCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C16H22ClFN2O/c1-11(2)16(21)20-7-5-14(6-8-20)19-10-12-9-13(17)3-4-15(12)18/h3-4,9,11,14,19H,5-8,10H2,1-2H3
InChIKeyJPVUONXMSYURBR-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one 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-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 103948101
1-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434834
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
1-[4-[(2-hydroxy-5-methylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 63324768
1-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434832
N-[(5-chloro-2-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 75431856
2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one
CID 43434835
4-chloro-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542302
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 63000805
1-[4-[1-(3-chlorophenyl)ethylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43747786
1-(2-aminoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine
CID 117044801

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one (CID 115761707) is 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(NCc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JPVUONXMSYURBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-11(2)16(21)20-7-5-14(6-8-20)19-10-12-9-13(17)3-4-15(12)18/h3-4,9,11,14,19H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 312.82 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 115761707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).