1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one

C14H12ClF3N2O4 — CID 21147359

IUPAC1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESO=C1NCC(CCC2(C(F)(F)F)OC(=O)N(Cl)c3ccccc32)O1
InChIInChI=1S/C14H12ClF3N2O4/c15-20-10-4-2-1-3-9(10)13(14(16,17)18,24-12(20)22)6-5-8-7-19-11(21)23-8/h1-4,8H,5-7H2,(H,19,21)
InChIKeyWYDRDIZXZPRWGF-UHFFFAOYSA-N
MW364.71 g/mol
LogP3.44
Rot. Bonds3

About 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one

1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one (PubChem CID 21147359) has the molecular formula C14H12ClF3N2O4 and a molecular weight of 364.71 g/mol. Its IUPAC name is 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
PubChem CID21147359
Molecular FormulaC14H12ClF3N2O4
Molecular Weight364.71 g/mol
Exact Mass364.04
IUPAC Name1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESO=C1NCC(CCC2(C(F)(F)F)OC(=O)N(Cl)c3ccccc32)O1
InChIInChI=1S/C14H12ClF3N2O4/c15-20-10-4-2-1-3-9(10)13(14(16,17)18,24-12(20)22)6-5-8-7-19-11(21)23-8/h1-4,8H,5-7H2,(H,19,21)
InChIKeyWYDRDIZXZPRWGF-UHFFFAOYSA-N
XLogP3.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The IUPAC name of 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one (CID 21147359) is 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The canonical SMILES for 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one is O=C1NCC(CCC2(C(F)(F)F)OC(=O)N(Cl)c3ccccc32)O1.
What is the InChIKey of 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The InChIKey is WYDRDIZXZPRWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4/c15-20-10-4-2-1-3-9(10)13(14(16,17)18,24-12(20)22)6-5-8-7-19-11(21)23-8/h1-4,8H,5-7H2,(H,19,21).
What are the key properties of 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one has a molecular weight of 364.71 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(2-oxo-1,3-oxazolidin-5-yl)ethyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one is sourced from PubChem (CID 21147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).