3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one

C17H24F2N2O2 — CID 119545666

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C17H24F2N2O2/c1-20-12-14-8-10-21(11-9-14)16(22)7-4-13-2-5-15(6-3-13)23-17(18)19/h2-3,5-6,14,17,20H,4,7-12H2,1H3
InChIKeySVKYUMGNQUAOHU-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.68
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one

3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 119545666) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID119545666
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C17H24F2N2O2/c1-20-12-14-8-10-21(11-9-14)16(22)7-4-13-2-5-15(6-3-13)23-17(18)19/h2-3,5-6,14,17,20H,4,7-12H2,1H3
InChIKeySVKYUMGNQUAOHU-UHFFFAOYSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651072
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
3-cyclopentyl-1-[4-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperazin-1-yl]propan-1-one
CID 78851506
3-[4-(difluoromethoxy)phenyl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119491882
6-(4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119544131
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
CID 78848368

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 119545666) is 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNCC1CCN(C(=O)CCc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is SVKYUMGNQUAOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-20-12-14-8-10-21(11-9-14)16(22)7-4-13-2-5-15(6-3-13)23-17(18)19/h2-3,5-6,14,17,20H,4,7-12H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one?
3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 326.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119545666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).