6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole

C12H16FNO — CID 176600861

IUPAC6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=NC2C(F)=CC(C(C)(C)C)=CC2O1
InChIInChI=1S/C12H16FNO/c1-7-14-11-9(13)5-8(12(2,3)4)6-10(11)15-7/h5-6,10-11H,1-4H3
InChIKeyOCWMILQDBRZZBS-UHFFFAOYSA-N
MW209.26 g/mol
LogP3.01
Rot. Bonds

About 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole

6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole (PubChem CID 176600861) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole
PubChem CID176600861
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCC1=NC2C(F)=CC(C(C)(C)C)=CC2O1
InChIInChI=1S/C12H16FNO/c1-7-14-11-9(13)5-8(12(2,3)4)6-10(11)15-7/h5-6,10-11H,1-4H3
InChIKeyOCWMILQDBRZZBS-UHFFFAOYSA-N
XLogP3.01
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole (CID 176600861) is 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole is CC1=NC2C(F)=CC(C(C)(C)C)=CC2O1.
What is the InChIKey of 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole?
The InChIKey is OCWMILQDBRZZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-7-14-11-9(13)5-8(12(2,3)4)6-10(11)15-7/h5-6,10-11H,1-4H3.
What are the key properties of 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole?
6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole has a molecular weight of 209.26 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 176600861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).