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

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Related Compounds

Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 31090
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
methyl 4-[(2,3-dimethylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435466
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162647522
4-(3-Fluoro-benzyl)-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 3227592
methyl 4-[(2-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435464
methyl 4-[(4-ethylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16436281
methyl 4-[2-(2,3-dimethylphenoxy)propanoyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435889
2-Methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile
CID 46948213
ethyl 4-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 10542027
4-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 10659587

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).