[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

C17H19ClFN2O+ — CID 9024780

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O/c1-12-3-5-13(6-4-12)10-21(2)11-17(22)20-16-8-7-14(19)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1
InChIKeyZVSYJPROYFNVNZ-UHFFFAOYSA-O
MW321.80 g/mol
LogP2.44
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 9024780) has the molecular formula C17H19ClFN2O+ and a molecular weight of 321.80 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
PubChem CID9024780
Molecular FormulaC17H19ClFN2O+
Molecular Weight321.80 g/mol
Exact Mass321.12
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O/c1-12-3-5-13(6-4-12)10-21(2)11-17(22)20-16-8-7-14(19)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1
InChIKeyZVSYJPROYFNVNZ-UHFFFAOYSA-O
XLogP2.44
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028549
benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2412166
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252010
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024893
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907858
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9042178
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9288816
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2,6-dichloroanilino)-2-oxoethyl]-methylazanium
CID 9287213

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (CID 9024780) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is ZVSYJPROYFNVNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClFN2O/c1-12-3-5-13(6-4-12)10-21(2)11-17(22)20-16-8-7-14(19)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1.
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 321.80 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 9024780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).