benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium

C17H19ClFN2O+ — CID 8541403

IUPACbenzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1ccc(Cl)cc1F)Cc1ccccc1
InChIInChI=1S/C17H18ClFN2O/c1-2-21(11-13-6-4-3-5-7-13)12-17(22)20-16-9-8-14(18)10-15(16)19/h3-10H,2,11-12H2,1H3,(H,20,22)/p+1
InChIKeyUNSDOYCQHKHUFG-UHFFFAOYSA-O
MW321.80 g/mol
LogP2.52
Rot. Bonds6

About benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium

benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium (PubChem CID 8541403) has the molecular formula C17H19ClFN2O+ and a molecular weight of 321.80 g/mol. Its IUPAC name is benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Namebenzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium
PubChem CID8541403
Molecular FormulaC17H19ClFN2O+
Molecular Weight321.80 g/mol
Exact Mass321.12
IUPAC Namebenzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1ccc(Cl)cc1F)Cc1ccccc1
InChIInChI=1S/C17H18ClFN2O/c1-2-21(11-13-6-4-3-5-7-13)12-17(22)20-16-9-8-14(18)10-15(16)19/h3-10H,2,11-12H2,1H3,(H,20,22)/p+1
InChIKeyUNSDOYCQHKHUFG-UHFFFAOYSA-O
XLogP2.52
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

benzyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8541608
benzyl-ethyl-[2-(2-fluoroanilino)-2-oxoethyl]azanium
CID 8541486
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
benzyl-[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylazanium
CID 8541446
benzyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 8541334
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-diethylazanium
CID 5113102
benzyl-ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8541329
benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium
CID 7027949
benzyl-ethyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8541461
(3S)-N-(4-chloro-2-fluorophenyl)-3-phenylbutanamide
CID 7774548
benzyl-[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-ethylazanium
CID 8547549
N-(4-chloro-2-fluorophenyl)-2-(3-methylphenyl)acetamide
CID 6464374

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium?
The IUPAC name of benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium (CID 8541403) is benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1ccc(Cl)cc1F)Cc1ccccc1.
What is the InChIKey of benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium?
The InChIKey is UNSDOYCQHKHUFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClFN2O/c1-2-21(11-13-6-4-3-5-7-13)12-17(22)20-16-9-8-14(18)10-15(16)19/h3-10H,2,11-12H2,1H3,(H,20,22)/p+1.
What are the key properties of benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium?
benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium has a molecular weight of 321.80 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).