3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

C13H16F3NO — CID 116837582

IUPAC3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)C1COc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C13H16F3NO/c1-12(2,3)11-7-18-10-5-4-8(13(14,15)16)6-9(10)17-11/h4-6,11,17H,7H2,1-3H3
InChIKeyBWTMDSRCSREURI-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.92
Rot. Bonds

About 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837582) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837582
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)C1COc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C13H16F3NO/c1-12(2,3)11-7-18-10-5-4-8(13(14,15)16)6-9(10)17-11/h4-6,11,17H,7H2,1-3H3
InChIKeyBWTMDSRCSREURI-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 1479591
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
(6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84623706
(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 125486624
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
(1S,3aR,9aS)-7-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b][1,4]benzoxazin-2-one
CID 71505773
7-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099119
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
(3S,4S)-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-ol
CID 177205428
3-tert-butyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 169281133
N'-cyclopropyl-N-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-methylethane-1,2-diamine
CID 103911705

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 116837582) is 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)C1COc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is BWTMDSRCSREURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-12(2,3)11-7-18-10-5-4-8(13(14,15)16)6-9(10)17-11/h4-6,11,17H,7H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine?
3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 259.27 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).