[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium

C16H16Cl2FN2O+ — CID 9336001

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2FN2O/c1-10(11-2-4-12(17)5-3-11)20-9-16(22)21-15-7-6-13(18)8-14(15)19/h2-8,10,20H,9H2,1H3,(H,21,22)/p+1/t10-/m1/s1
InChIKeyVVMLCDOSVAQPAN-SNVBAGLBSA-O
MW342.22 g/mol
LogP3.40
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 9336001) has the molecular formula C16H16Cl2FN2O+ and a molecular weight of 342.22 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID9336001
Molecular FormulaC16H16Cl2FN2O+
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2FN2O/c1-10(11-2-4-12(17)5-3-11)20-9-16(22)21-15-7-6-13(18)8-14(15)19/h2-8,10,20H,9H2,1H3,(H,21,22)/p+1/t10-/m1/s1
InChIKeyVVMLCDOSVAQPAN-SNVBAGLBSA-O
XLogP3.40
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichloroanilino)-2-oxoethyl]azanium
CID 9335625
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(2R)-2-hydroxypropyl]azanium
CID 2455215
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[2-(2,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684101
[(1R)-1-(4-bromophenyl)propyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263710
N-(4-chloro-2-fluorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336002
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9336372
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 9397823

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium (CID 9336001) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is VVMLCDOSVAQPAN-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H15Cl2FN2O/c1-10(11-2-4-12(17)5-3-11)20-9-16(22)21-15-7-6-13(18)8-14(15)19/h2-8,10,20H,9H2,1H3,(H,21,22)/p+1/t10-/m1/s1.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 342.22 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9336001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).