ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C13H14F3NO3 — CID 18788368

IUPACethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)c2cccc(C(F)(F)F)c2O1
InChIInChI=1S/C13H14F3NO3/c1-3-19-12(18)10-7-17(2)9-6-4-5-8(11(9)20-10)13(14,15)16/h4-6,10H,3,7H2,1-2H3
InChIKeyCBFGAPSAWNCZJA-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.47
Rot. Bonds2

About ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 18788368) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID18788368
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)c2cccc(C(F)(F)F)c2O1
InChIInChI=1S/C13H14F3NO3/c1-3-19-12(18)10-7-17(2)9-6-4-5-8(11(9)20-10)13(14,15)16/h4-6,10H,3,7H2,1-2H3
InChIKeyCBFGAPSAWNCZJA-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 18788368) is ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(C)c2cccc(C(F)(F)F)c2O1.
What is the InChIKey of ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is CBFGAPSAWNCZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-3-19-12(18)10-7-17(2)9-6-4-5-8(11(9)20-10)13(14,15)16/h4-6,10H,3,7H2,1-2H3.
What are the key properties of ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 18788368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).