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

C19H23ClFN2O+ — CID 9028549

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H22ClFN2O/c1-13(2)15-6-4-14(5-7-15)11-23(3)12-19(24)22-18-9-8-16(21)10-17(18)20/h4-10,13H,11-12H2,1-3H3,(H,22,24)/p+1
InChIKeyMICOBHBRFWKUNN-UHFFFAOYSA-O
MW349.86 g/mol
LogP3.26
Rot. Bonds6

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

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9028549) has the molecular formula C19H23ClFN2O+ and a molecular weight of 349.86 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9028549
Molecular FormulaC19H23ClFN2O+
Molecular Weight349.86 g/mol
Exact Mass349.15
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H22ClFN2O/c1-13(2)15-6-4-14(5-7-15)11-23(3)12-19(24)22-18-9-8-16(21)10-17(18)20/h4-10,13H,11-12H2,1-3H3,(H,22,24)/p+1
InChIKeyMICOBHBRFWKUNN-UHFFFAOYSA-O
XLogP3.26
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024780
[2-(2-methoxyanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028658
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252010
N-(2-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 26216318
benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2412166
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028520
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028860
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
2-(4-bromophenoxy)ethyl-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9288816
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 9028549) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](C)CC(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is MICOBHBRFWKUNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClFN2O/c1-13(2)15-6-4-14(5-7-15)11-23(3)12-19(24)22-18-9-8-16(21)10-17(18)20/h4-10,13H,11-12H2,1-3H3,(H,22,24)/p+1.
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 349.86 g/mol, XLogP of 3.26, 6 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-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9028549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).