(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine

C12H12F3NO — CID 177205494

IUPAC(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
SMILESFC(F)(F)c1ccc2c(c1)O[C@@H]1CCCN[C@H]21
InChIInChI=1S/C12H12F3NO/c13-12(14,15)7-3-4-8-10(6-7)17-9-2-1-5-16-11(8)9/h3-4,6,9,11,16H,1-2,5H2/t9-,11-/m1/s1
InChIKeyCHAISWFWCXEEGI-MWLCHTKSSA-N
MW243.23 g/mol
LogP2.89
Rot. Bonds

About (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine

(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine (PubChem CID 177205494) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
PubChem CID177205494
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
SMILESFC(F)(F)c1ccc2c(c1)O[C@@H]1CCCN[C@H]21
InChIInChI=1S/C12H12F3NO/c13-12(14,15)7-3-4-8-10(6-7)17-9-2-1-5-16-11(8)9/h3-4,6,9,11,16H,1-2,5H2/t9-,11-/m1/s1
InChIKeyCHAISWFWCXEEGI-MWLCHTKSSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine (CID 177205494) is (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine is FC(F)(F)c1ccc2c(c1)O[C@@H]1CCCN[C@H]21.
What is the InChIKey of (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
The InChIKey is CHAISWFWCXEEGI-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)7-3-4-8-10(6-7)17-9-2-1-5-16-11(8)9/h3-4,6,9,11,16H,1-2,5H2/t9-,11-/m1/s1.
What are the key properties of (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine has a molecular weight of 243.23 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 177205494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).