2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C12H16FNO — CID 84621240

IUPAC2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)C1CNc2cccc(F)c2O1
InChIInChI=1S/C12H16FNO/c1-12(2,3)10-7-14-9-6-4-5-8(13)11(9)15-10/h4-6,10,14H,7H2,1-3H3
InChIKeyOBNKTGWKXSERLX-UHFFFAOYSA-N
MW209.26 g/mol
LogP3.04
Rot. Bonds

About 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine

2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 84621240) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID84621240
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)C1CNc2cccc(F)c2O1
InChIInChI=1S/C12H16FNO/c1-12(2,3)10-7-14-9-6-4-5-8(13)11(9)15-10/h4-6,10,14H,7H2,1-3H3
InChIKeyOBNKTGWKXSERLX-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-5-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 84621243
9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82229787
2-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79017957
[(5R)-5-tert-butyl-1,3-oxazolidin-2-ylidene]iron;bis(cyclopenta-1,3-diene)
CID 176550862
2,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001888
1-(4-fluoro-2,3-dihydro-1H-indol-3-yl)-2-methylpropan-2-ol
CID 117199925
5-fluoro-3-methoxy-1,2,3,4-tetrahydroquinoline
CID 105439383
9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 115098272
N-[2-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethyl]-1-naphthalen-1-ylethanamine
CID 77138173
[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 87495050
(8-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83816817
2-(2-aminoethyl)-8-fluoro-4H-1,4-benzoxazin-3-one
CID 82230571

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 84621240) is 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)C1CNc2cccc(F)c2O1.
What is the InChIKey of 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is OBNKTGWKXSERLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-12(2,3)10-7-14-9-6-4-5-8(13)11(9)15-10/h4-6,10,14H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
2-tert-butyl-8-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-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 84621240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).