2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C12H16FNO — CID 84621243

IUPAC2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)C1CNc2c(F)cccc2O1
InChIInChI=1S/C12H16FNO/c1-12(2,3)10-7-14-11-8(13)5-4-6-9(11)15-10/h4-6,10,14H,7H2,1-3H3
InChIKeyXONZBNZQTZZCOZ-UHFFFAOYSA-N
MW209.26 g/mol
LogP3.04
Rot. Bonds

About 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine

2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 84621243) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID84621243
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)C1CNc2c(F)cccc2O1
InChIInChI=1S/C12H16FNO/c1-12(2,3)10-7-14-11-8(13)5-4-6-9(11)15-10/h4-6,10,14H,7H2,1-3H3
InChIKeyXONZBNZQTZZCOZ-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 84621240
[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)
CID 176550862
6-fluoro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098328
5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole
CID 10219795
8-fluoro-3-methyl-4-propan-2-yl-2,3-dihydro-1H-quinoxaline
CID 115095572
2-(5-fluoro-2-pyridinyl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 83124676
(3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole;dihydrochloride
CID 155712838
2-tert-butyl-2,3-dihydro-1-benzoxepine
CID 126549101
bis((3aS,9aS)-5-fluoro-2,3,3a,9a-tetrahydro-1H-[1,4]benzodioxino[2,3-c]pyrrole);hydrate;dihydrochloride
CID 23724909
[(3S)-8-fluoro-1,2,3,4-tetrahydroquinolin-3-yl]methanol
CID 42333638
3-(trifluoromethyl)-1,2,3,7-tetrahydropyrido[3,2-f][1,4]benzoxazin-8-one
CID 141080272
3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 84621243) is 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)C1CNc2c(F)cccc2O1.
What is the InChIKey of 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is XONZBNZQTZZCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-12(2,3)10-7-14-11-8(13)5-4-6-9(11)15-10/h4-6,10,14H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 209.26 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 84621243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).