1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

C16H21ClFNO — CID 116611204

IUPAC1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)cc1Cl)C1CCCNC1
InChIInChI=1S/C16H21ClFNO/c1-16(2,12-4-3-7-19-10-12)15(20)8-11-5-6-13(18)9-14(11)17/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3
InChIKeyDXABVFQBIFWRKX-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.62
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (PubChem CID 116611204) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
PubChem CID116611204
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)cc1Cl)C1CCCNC1
InChIInChI=1S/C16H21ClFNO/c1-16(2,12-4-3-7-19-10-12)15(20)8-11-5-6-13(18)9-14(11)17/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3
InChIKeyDXABVFQBIFWRKX-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 107890407
1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611258
1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611257
1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611174
1-(2-chloro-4-fluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562301
3-[1-(2-chloro-5-fluorophenyl)-2-fluoropropan-2-yl]piperidine
CID 102622006
N-(2,5-difluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83198550
2-(2-chloro-4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
CID 70753664
1-(2-chloro-4-methylphenyl)-2-piperidin-3-ylpropan-2-ol
CID 106866125
3-[1-(4-bromo-2-chlorophenyl)-2-fluoropropan-2-yl]piperidine
CID 113471739
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
(3S)-3-[(2-chloro-4-fluorophenyl)methoxy]piperidine
CID 66246791

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (CID 116611204) is 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is CC(C)(C(=O)Cc1ccc(F)cc1Cl)C1CCCNC1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The InChIKey is DXABVFQBIFWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-16(2,12-4-3-7-19-10-12)15(20)8-11-5-6-13(18)9-14(11)17/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one has a molecular weight of 297.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116611204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).