methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

C11H10F3NO4 — CID 118856162

IUPACmethyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc2c1OCCN2
InChIInChI=1S/C11H10F3NO4/c1-17-10(16)7-4-6(19-11(12,13)14)5-8-9(7)18-3-2-15-8/h4-5,15H,2-3H2,1H3
InChIKeySZUBAFDDRHFAGJ-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.18
Rot. Bonds2

About methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate (PubChem CID 118856162) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
PubChem CID118856162
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Namemethyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc2c1OCCN2
InChIInChI=1S/C11H10F3NO4/c1-17-10(16)7-4-6(19-11(12,13)14)5-8-9(7)18-3-2-15-8/h4-5,15H,2-3H2,1H3
InChIKeySZUBAFDDRHFAGJ-UHFFFAOYSA-N
XLogP2.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-Diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 4855407
methyl 3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 18961793
3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 53403841
2-Methoxy-10H-phenoxazine-1-carboxylic acid
CID 44268061
Methyl 3,4-dihydro-2H-benzo[B][1,4]oxazine-8-carboxylate
CID 16244454
methyl 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate hydrochloride
CID 53302188
8-Acetyl-6-(benzyloxy)-2H-1,4-benzoxazin-3(4H)-one
CID 21100136
[8-[(1R)-2-[[1-(2,4-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate
CID 21100138
[8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate
CID 21100141
N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxy-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 57804108
N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxy-4-[(Z)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 57804222
Methyl 7-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 57986626

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate (CID 118856162) is methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate is COC(=O)c1cc(OC(F)(F)F)cc2c1OCCN2.
What is the InChIKey of methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The InChIKey is SZUBAFDDRHFAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-17-10(16)7-4-6(19-11(12,13)14)5-8-9(7)18-3-2-15-8/h4-5,15H,2-3H2,1H3.
What are the key properties of methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate has a molecular weight of 277.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 118856162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).