10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine

C14H13F4NO — CID 168943629

IUPAC10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine
SMILESFc1cccc2oc3c(c12)CN(CC(F)(F)F)CCC3
InChIInChI=1S/C14H13F4NO/c15-10-3-1-4-12-13(10)9-7-19(8-14(16,17)18)6-2-5-11(9)20-12/h1,3-4H,2,5-8H2
InChIKeyMASVSWSTXSYCCG-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.88
Rot. Bonds1

About 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine

10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine (PubChem CID 168943629) has the molecular formula C14H13F4NO and a molecular weight of 287.26 g/mol. Its IUPAC name is 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine.

Molecular Properties

Compound Name10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine
PubChem CID168943629
Molecular FormulaC14H13F4NO
Molecular Weight287.26 g/mol
Exact Mass287.09
IUPAC Name10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine
SMILESFc1cccc2oc3c(c12)CN(CC(F)(F)F)CCC3
InChIInChI=1S/C14H13F4NO/c15-10-3-1-4-12-13(10)9-7-19(8-14(16,17)18)6-2-5-11(9)20-12/h1,3-4H,2,5-8H2
InChIKeyMASVSWSTXSYCCG-UHFFFAOYSA-N
XLogP3.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine?
The IUPAC name of 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine (CID 168943629) is 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine.
What is the SMILES notation for 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine?
The canonical SMILES for 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine is Fc1cccc2oc3c(c12)CN(CC(F)(F)F)CCC3.
What is the InChIKey of 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine?
The InChIKey is MASVSWSTXSYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO/c15-10-3-1-4-12-13(10)9-7-19(8-14(16,17)18)6-2-5-11(9)20-12/h1,3-4H,2,5-8H2.
What are the key properties of 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine?
10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine has a molecular weight of 287.26 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepine is sourced from PubChem (CID 168943629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).