1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate

C12H16BF4NO — CID 134908980

IUPAC1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate
SMILESCc1o[n+](C(C)(C)C)c2ccccc12.F[B-](F)(F)F
InChIInChI=1S/C12H16NO.BF4/c1-9-10-7-5-6-8-11(10)13(14-9)12(2,3)4;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKeyKARWXAPJNUNPOL-UHFFFAOYSA-N
MW277.07 g/mol
LogP4.08
Rot. Bonds

About 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate

1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate (PubChem CID 134908980) has the molecular formula C12H16BF4NO and a molecular weight of 277.07 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate
PubChem CID134908980
Molecular FormulaC12H16BF4NO
Molecular Weight277.07 g/mol
Exact Mass277.13
IUPAC Name1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate
SMILESCc1o[n+](C(C)(C)C)c2ccccc12.F[B-](F)(F)F
InChIInChI=1S/C12H16NO.BF4/c1-9-10-7-5-6-8-11(10)13(14-9)12(2,3)4;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKeyKARWXAPJNUNPOL-UHFFFAOYSA-N
XLogP4.08
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-2,1-benzoxazol-1-ium
CID 744462
2,2-dimethylpropane;triphenylene
CID 143354437
2-tert-butyl-4-oxido-1,2,3,4-benzotetrazine-2,4-diium tetrafluoroborate
CID 11822434
3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 14360332
10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate
CID 74766000
3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
CID 126959540
9-(2-iodophenyl)-10-methylacridin-10-ium tetrafluoroborate
CID 170533259
2-chloro-3-ethyl-1,3-benzoxazol-3-ium tetrafluoroborate
CID 2724240
3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate
CID 15395507
4-chloro-1-methyl-2-phenylquinolin-1-ium tetrafluoroborate
CID 22263283
1-fluoro-3-methyl-2-benzofuran
CID 150500001
2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 13436005

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate?
The IUPAC name of 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate (CID 134908980) is 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate is Cc1o[n+](C(C)(C)C)c2ccccc12.F[B-](F)(F)F.
What is the InChIKey of 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate?
The InChIKey is KARWXAPJNUNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO.BF4/c1-9-10-7-5-6-8-11(10)13(14-9)12(2,3)4;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1.
What are the key properties of 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate?
1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate has a molecular weight of 277.07 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate is sourced from PubChem (CID 134908980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).