1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone

C16H22F2N2O — CID 56870699

IUPAC1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O/c1-19-10-16(21)20-8-2-3-13(11-20)5-4-12-6-7-14(17)15(18)9-12/h6-7,9,13,19H,2-5,8,10-11H2,1H3
InChIKeyAGFYDKARTJBYDJ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.36
Rot. Bonds5

About 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 56870699) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID56870699
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O/c1-19-10-16(21)20-8-2-3-13(11-20)5-4-12-6-7-14(17)15(18)9-12/h6-7,9,13,19H,2-5,8,10-11H2,1H3
InChIKeyAGFYDKARTJBYDJ-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
CID 42396124
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95727386
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 45230163
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 95545441
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone (CID 56870699) is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is AGFYDKARTJBYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-19-10-16(21)20-8-2-3-13(11-20)5-4-12-6-7-14(17)15(18)9-12/h6-7,9,13,19H,2-5,8,10-11H2,1H3.
What are the key properties of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone?
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 296.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 56870699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).