[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium

C13H18Cl2FN2O+ — CID 8639633

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
SMILESCCNC(=O)[C@H](C)[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2FN2O/c1-4-17-13(19)8(3)18-7(2)9-5-12(16)11(15)6-10(9)14/h5-8,18H,4H2,1-3H3,(H,17,19)/p+1/t7-,8+/m1/s1
InChIKeyJIXXMKJAMFAQJI-SFYZADRCSA-O
MW308.20 g/mol
LogP2.28
Rot. Bonds5

About [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium (PubChem CID 8639633) has the molecular formula C13H18Cl2FN2O+ and a molecular weight of 308.20 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
PubChem CID8639633
Molecular FormulaC13H18Cl2FN2O+
Molecular Weight308.20 g/mol
Exact Mass307.08
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
SMILESCCNC(=O)[C@H](C)[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2FN2O/c1-4-17-13(19)8(3)18-7(2)9-5-12(16)11(15)6-10(9)14/h5-8,18H,4H2,1-3H3,(H,17,19)/p+1/t7-,8+/m1/s1
InChIKeyJIXXMKJAMFAQJI-SFYZADRCSA-O
XLogP2.28
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9377226
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639422
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 43226363
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8639404
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9377247
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8639878
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8639875
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8639847
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639913
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
2-[[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]acetamide
CID 8639839
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium (CID 8639633) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium is CCNC(=O)[C@H](C)[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is JIXXMKJAMFAQJI-SFYZADRCSA-O. The full InChI is InChI=1S/C13H17Cl2FN2O/c1-4-17-13(19)8(3)18-7(2)9-5-12(16)11(15)6-10(9)14/h5-8,18H,4H2,1-3H3,(H,17,19)/p+1/t7-,8+/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 308.20 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8639633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).