methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate

C15H12F3NO3 — CID 163547428

IUPACmethyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)-c1ccc(C(F)(F)F)cc1OCC2
InChIInChI=1S/C15H12F3NO3/c1-21-14(20)11-6-8-4-5-22-12-7-9(15(16,17)18)2-3-10(12)13(8)19-11/h2-3,6-7,19H,4-5H2,1H3
InChIKeyFGGFRSBPITVKRB-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.42
Rot. Bonds1

About methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate

methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate (PubChem CID 163547428) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate
PubChem CID163547428
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)-c1ccc(C(F)(F)F)cc1OCC2
InChIInChI=1S/C15H12F3NO3/c1-21-14(20)11-6-8-4-5-22-12-7-9(15(16,17)18)2-3-10(12)13(8)19-11/h2-3,6-7,19H,4-5H2,1H3
InChIKeyFGGFRSBPITVKRB-UHFFFAOYSA-N
XLogP3.42
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate (CID 163547428) is methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate is COC(=O)c1cc2c([nH]1)-c1ccc(C(F)(F)F)cc1OCC2.
What is the InChIKey of methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate?
The InChIKey is FGGFRSBPITVKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-21-14(20)11-6-8-4-5-22-12-7-9(15(16,17)18)2-3-10(12)13(8)19-11/h2-3,6-7,19H,4-5H2,1H3.
What are the key properties of methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate?
methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate is sourced from PubChem (CID 163547428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).