[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C17H16F5N2O+ — CID 9221571

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[NH+](CC(=O)Nc1c(F)cccc1F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F5N2O/c1-24(9-11-5-7-12(8-6-11)17(20,21)22)10-15(25)23-16-13(18)3-2-4-14(16)19/h2-8H,9-10H2,1H3,(H,23,25)/p+1
InChIKeyDUWALZCUCRUBOM-UHFFFAOYSA-O
MW359.32 g/mol
LogP2.64
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 9221571) has the molecular formula C17H16F5N2O+ and a molecular weight of 359.32 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID9221571
Molecular FormulaC17H16F5N2O+
Molecular Weight359.32 g/mol
Exact Mass359.12
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[NH+](CC(=O)Nc1c(F)cccc1F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F5N2O/c1-24(9-11-5-7-12(8-6-11)17(20,21)22)10-15(25)23-16-13(18)3-2-4-14(16)19/h2-8H,9-10H2,1H3,(H,23,25)/p+1
InChIKeyDUWALZCUCRUBOM-UHFFFAOYSA-O
XLogP2.64
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799316
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8961732
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8710176
methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595928
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
N'-(2,6-difluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956121
methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595897
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221515
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221659
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221563
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 9221571) is [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is C[NH+](CC(=O)Nc1c(F)cccc1F)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is DUWALZCUCRUBOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15F5N2O/c1-24(9-11-5-7-12(8-6-11)17(20,21)22)10-15(25)23-16-13(18)3-2-4-14(16)19/h2-8H,9-10H2,1H3,(H,23,25)/p+1.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 359.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 9221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).