N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide

C14H18F4N3O2+ — CID 2316979

IUPACN-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1
InChIInChI=1S/C14H17F4N3O2/c1-20-5-7-21(8-6-20)19-12(22)10-3-2-4-11(9-10)23-14(17,18)13(15)16/h2-4,9,13H,5-8H2,1H3,(H,19,22)/p+1
InChIKeyBCXTYOYMULYMSJ-UHFFFAOYSA-O
MW336.31 g/mol
LogP0.40
Rot. Bonds5

About N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide

N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 2316979) has the molecular formula C14H18F4N3O2+ and a molecular weight of 336.31 g/mol. Its IUPAC name is N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID2316979
Molecular FormulaC14H18F4N3O2+
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC NameN-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1
InChIInChI=1S/C14H17F4N3O2/c1-20-5-7-21(8-6-20)19-12(22)10-3-2-4-11(9-10)23-14(17,18)13(15)16/h2-4,9,13H,5-8H2,1H3,(H,19,22)/p+1
InChIKeyBCXTYOYMULYMSJ-UHFFFAOYSA-O
XLogP0.40
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
CID 7346548
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
N-(cycloheptylideneamino)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 4866547
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
N-(4-methylpiperazin-4-ium-1-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9204936
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 6874644
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9204955
tert-butyl N-[1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-yl]carbamate
CID 71512903
1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea
CID 4867020

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 2316979) is N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide is C[NH+]1CCN(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1.
What is the InChIKey of N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is BCXTYOYMULYMSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17F4N3O2/c1-20-5-7-21(8-6-20)19-12(22)10-3-2-4-11(9-10)23-14(17,18)13(15)16/h2-4,9,13H,5-8H2,1H3,(H,19,22)/p+1.
What are the key properties of N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 336.31 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 2316979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).