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

C19H21ClFN2O2+ — CID 9168147

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H20ClFN2O2/c1-3-10-25-16-7-4-14(5-8-16)12-23(2)13-19(24)22-18-9-6-15(20)11-17(18)21/h3-9,11H,1,10,12-13H2,2H3,(H,22,24)/p+1
InChIKeyXREMXVSETRKWTN-UHFFFAOYSA-O
MW363.84 g/mol
LogP2.70
Rot. Bonds8

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

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 9168147) has the molecular formula C19H21ClFN2O2+ and a molecular weight of 363.84 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID9168147
Molecular FormulaC19H21ClFN2O2+
Molecular Weight363.84 g/mol
Exact Mass363.13
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C19H20ClFN2O2/c1-3-10-25-16-7-4-14(5-8-16)12-23(2)13-19(24)22-18-9-6-15(20)11-17(18)21/h3-9,11H,1,10,12-13H2,2H3,(H,22,24)/p+1
InChIKeyXREMXVSETRKWTN-UHFFFAOYSA-O
XLogP2.70
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168237
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023767
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168282
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168011
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8766648
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799471
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 9168147) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(Cl)cc2F)cc1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is XREMXVSETRKWTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClFN2O2/c1-3-10-25-16-7-4-14(5-8-16)12-23(2)13-19(24)22-18-9-6-15(20)11-17(18)21/h3-9,11H,1,10,12-13H2,2H3,(H,22,24)/p+1.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 363.84 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 9168147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).