[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium

C14H17Cl2FN3O2+ — CID 8639878

IUPAC[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
SMILESC[C@H]([NH2+][C@H](C)C(=O)N1CCNC1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FN3O2/c1-7(9-5-12(17)11(16)6-10(9)15)19-8(2)13(21)20-4-3-18-14(20)22/h5-8,19H,3-4H2,1-2H3,(H,18,22)/p+1/t7-,8+/m0/s1
InChIKeyBDXMWOUNIWEBJK-JGVFFNPUSA-O
MW349.21 g/mol
LogP1.70
Rot. Bonds4

About [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium

[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium (PubChem CID 8639878) has the molecular formula C14H17Cl2FN3O2+ and a molecular weight of 349.21 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
PubChem CID8639878
Molecular FormulaC14H17Cl2FN3O2+
Molecular Weight349.21 g/mol
Exact Mass348.07
IUPAC Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
SMILESC[C@H]([NH2+][C@H](C)C(=O)N1CCNC1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FN3O2/c1-7(9-5-12(17)11(16)6-10(9)15)19-8(2)13(21)20-4-3-18-14(20)22/h5-8,19H,3-4H2,1-2H3,(H,18,22)/p+1/t7-,8+/m0/s1
InChIKeyBDXMWOUNIWEBJK-JGVFFNPUSA-O
XLogP1.70
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium?
The IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium (CID 8639878) is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium is C[C@H]([NH2+][C@H](C)C(=O)N1CCNC1=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium?
The InChIKey is BDXMWOUNIWEBJK-JGVFFNPUSA-O. The full InChI is InChI=1S/C14H16Cl2FN3O2/c1-7(9-5-12(17)11(16)6-10(9)15)19-8(2)13(21)20-4-3-18-14(20)22/h5-8,19H,3-4H2,1-2H3,(H,18,22)/p+1/t7-,8+/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium?
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium has a molecular weight of 349.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium is sourced from PubChem (CID 8639878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).