benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium

C18H22FN2O+ — CID 7027949

IUPACbenzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium
SMILESCC[NH+](CCC(=O)Nc1ccccc1F)Cc1ccccc1
InChIInChI=1S/C18H21FN2O/c1-2-21(14-15-8-4-3-5-9-15)13-12-18(22)20-17-11-7-6-10-16(17)19/h3-11H,2,12-14H2,1H3,(H,20,22)/p+1
InChIKeySSQCQHFAPMVHER-UHFFFAOYSA-O
MW301.39 g/mol
LogP2.26
Rot. Bonds7

About benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium

benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium (PubChem CID 7027949) has the molecular formula C18H22FN2O+ and a molecular weight of 301.39 g/mol. Its IUPAC name is benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium.

Molecular Properties

Compound Namebenzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium
PubChem CID7027949
Molecular FormulaC18H22FN2O+
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namebenzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium
SMILESCC[NH+](CCC(=O)Nc1ccccc1F)Cc1ccccc1
InChIInChI=1S/C18H21FN2O/c1-2-21(14-15-8-4-3-5-9-15)13-12-18(22)20-17-11-7-6-10-16(17)19/h3-11H,2,12-14H2,1H3,(H,20,22)/p+1
InChIKeySSQCQHFAPMVHER-UHFFFAOYSA-O
XLogP2.26
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

benzyl-ethyl-[2-(2-fluoroanilino)-2-oxoethyl]azanium
CID 8541486
N-(2-fluorophenyl)butanamide
CID 849021
benzyl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-ethylazanium
CID 8541403
benzyl-[3-(3,5-dimethoxyanilino)-3-oxopropyl]-ethylazanium
CID 7343514
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
N-(2-fluorophenyl)hexanamide
CID 3481165
ethyl-[2-(2-fluoroanilino)-2-oxoethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907288
3-(benzylcarbamoylamino)-N-(2-fluorophenyl)propanamide
CID 17473263
benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
CID 6981256
benzyl-ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8541329
N-(2-fluorophenyl)-4-hydrazinyl-4-oxobutanamide
CID 91820804
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium?
The IUPAC name of benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium (CID 7027949) is benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium.
What is the SMILES notation for benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium?
The canonical SMILES for benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium is CC[NH+](CCC(=O)Nc1ccccc1F)Cc1ccccc1.
What is the InChIKey of benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium?
The InChIKey is SSQCQHFAPMVHER-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2O/c1-2-21(14-15-8-4-3-5-9-15)13-12-18(22)20-17-11-7-6-10-16(17)19/h3-11H,2,12-14H2,1H3,(H,20,22)/p+1.
What are the key properties of benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium?
benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium has a molecular weight of 301.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-[3-(2-fluoroanilino)-3-oxopropyl]azanium is sourced from PubChem (CID 7027949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).