[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

C13H17F2N2O2+ — CID 2312190

IUPAC[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C13H16F2N2O2/c1-16-5-7-17(8-6-16)12(18)10-3-2-4-11(9-10)19-13(14)15/h2-4,9,13H,5-8H2,1H3/p+1
InChIKeyODDUPYQOBHAOSA-UHFFFAOYSA-O
MW271.29 g/mol
LogP0.26
Rot. Bonds3

About [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 2312190) has the molecular formula C13H17F2N2O2+ and a molecular weight of 271.29 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID2312190
Molecular FormulaC13H17F2N2O2+
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C13H16F2N2O2/c1-16-5-7-17(8-6-16)12(18)10-3-2-4-11(9-10)19-13(14)15/h2-4,9,13H,5-8H2,1H3/p+1
InChIKeyODDUPYQOBHAOSA-UHFFFAOYSA-O
XLogP0.26
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
N-[1-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 42944621
1-[4-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18120080
[3-(difluoromethoxy)phenyl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26204321
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
CID 124889245
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
3-(difluoromethoxy)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)benzamide
CID 7428120

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 2312190) is [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2cccc(OC(F)F)c2)CC1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is ODDUPYQOBHAOSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F2N2O2/c1-16-5-7-17(8-6-16)12(18)10-3-2-4-11(9-10)19-13(14)15/h2-4,9,13H,5-8H2,1H3/p+1.
What are the key properties of [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 271.29 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 2312190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).