3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one

C17H10F6NO2+ — CID 20783338

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one
SMILESCc1cccc2c[n+](-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(=O)oc12
InChIInChI=1S/C17H10F6NO2/c1-9-3-2-4-10-8-24(15(25)26-14(9)10)13-6-5-11(16(18,19)20)7-12(13)17(21,22)23/h2-8H,1H3/q+1
InChIKeyWFTSKOXSZRTOIL-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.42
Rot. Bonds1

About 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one

3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one (PubChem CID 20783338) has the molecular formula C17H10F6NO2+ and a molecular weight of 374.26 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one
PubChem CID20783338
Molecular FormulaC17H10F6NO2+
Molecular Weight374.26 g/mol
Exact Mass374.06
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one
SMILESCc1cccc2c[n+](-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(=O)oc12
InChIInChI=1S/C17H10F6NO2/c1-9-3-2-4-10-8-24(15(25)26-14(9)10)13-6-5-11(16(18,19)20)7-12(13)17(21,22)23/h2-8H,1H3/q+1
InChIKeyWFTSKOXSZRTOIL-UHFFFAOYSA-N
XLogP4.42
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one (CID 20783338) is 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one is Cc1cccc2c[n+](-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(=O)oc12.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one?
The InChIKey is WFTSKOXSZRTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6NO2/c1-9-3-2-4-10-8-24(15(25)26-14(9)10)13-6-5-11(16(18,19)20)7-12(13)17(21,22)23/h2-8H,1H3/q+1.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one?
3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one has a molecular weight of 374.26 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-1,3-benzoxazin-3-ium-2-one is sourced from PubChem (CID 20783338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).