(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine

C12H11F4NO — CID 172506976

IUPAC(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
SMILESF[C@H]1CN[C@H]2c3ccc(C(F)(F)F)cc3OC2C1
InChIInChI=1S/C12H11F4NO/c13-7-4-10-11(17-5-7)8-2-1-6(12(14,15)16)3-9(8)18-10/h1-3,7,10-11,17H,4-5H2/t7-,10?,11+/m1/s1
InChIKeyZPRJKJOXLXLLHG-PEHSPWRBSA-N
MW261.22 g/mol
LogP2.84
Rot. Bonds

About (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine

(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine (PubChem CID 172506976) has the molecular formula C12H11F4NO and a molecular weight of 261.22 g/mol. Its IUPAC name is (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
PubChem CID172506976
Molecular FormulaC12H11F4NO
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
SMILESF[C@H]1CN[C@H]2c3ccc(C(F)(F)F)cc3OC2C1
InChIInChI=1S/C12H11F4NO/c13-7-4-10-11(17-5-7)8-2-1-6(12(14,15)16)3-9(8)18-10/h1-3,7,10-11,17H,4-5H2/t7-,10?,11+/m1/s1
InChIKeyZPRJKJOXLXLLHG-PEHSPWRBSA-N
XLogP2.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine (CID 172506976) is (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine is F[C@H]1CN[C@H]2c3ccc(C(F)(F)F)cc3OC2C1.
What is the InChIKey of (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
The InChIKey is ZPRJKJOXLXLLHG-PEHSPWRBSA-N. The full InChI is InChI=1S/C12H11F4NO/c13-7-4-10-11(17-5-7)8-2-1-6(12(14,15)16)3-9(8)18-10/h1-3,7,10-11,17H,4-5H2/t7-,10?,11+/m1/s1.
What are the key properties of (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine?
(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine has a molecular weight of 261.22 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 172506976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).