6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone

C21H18F6N2O5 — CID 159695414

IUPAC6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
SMILESCC(=O)C1CNc2cc(C(F)(F)F)ccc2O1.O=C(O)C1CNc2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C11H10F3NO2.C10H8F3NO3/c1-6(16)10-5-15-8-4-7(11(12,13)14)2-3-9(8)17-10;11-10(12,13)5-1-2-7-6(3-5)14-4-8(17-7)9(15)16/h2-4,10,15H,5H2,1H3;1-3,8,14H,4H2,(H,15,16)
InChIKeyMWYDOJGKDVMFFG-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.43
Rot. Bonds2

About 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone

6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone (PubChem CID 159695414) has the molecular formula C21H18F6N2O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone.

Molecular Properties

Compound Name6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
PubChem CID159695414
Molecular FormulaC21H18F6N2O5
Molecular Weight492.37 g/mol
Exact Mass492.11
IUPAC Name6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
SMILESCC(=O)C1CNc2cc(C(F)(F)F)ccc2O1.O=C(O)C1CNc2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C11H10F3NO2.C10H8F3NO3/c1-6(16)10-5-15-8-4-7(11(12,13)14)2-3-9(8)17-10;11-10(12,13)5-1-2-7-6(3-5)14-4-8(17-7)9(15)16/h2-4,10,15H,5H2,1H3;1-3,8,14H,4H2,(H,15,16)
InChIKeyMWYDOJGKDVMFFG-UHFFFAOYSA-N
XLogP4.43
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone?
The IUPAC name of 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone (CID 159695414) is 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone.
What is the SMILES notation for 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone?
The canonical SMILES for 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone is CC(=O)C1CNc2cc(C(F)(F)F)ccc2O1.O=C(O)C1CNc2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone?
The InChIKey is MWYDOJGKDVMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2.C10H8F3NO3/c1-6(16)10-5-15-8-4-7(11(12,13)14)2-3-9(8)17-10;11-10(12,13)5-1-2-7-6(3-5)14-4-8(17-7)9(15)16/h2-4,10,15H,5H2,1H3;1-3,8,14H,4H2,(H,15,16).
What are the key properties of 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone?
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone has a molecular weight of 492.37 g/mol, XLogP of 4.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone is sourced from PubChem (CID 159695414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).