(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

C15H18F3NO — CID 25230092

IUPAC(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESCCCN1C[C@@H]2OCc3c(cccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C15H18F3NO/c1-2-6-19-7-11-10-4-3-5-13(15(16,17)18)12(10)9-20-14(11)8-19/h3-5,11,14H,2,6-9H2,1H3/t11-,14-/m0/s1
InChIKeyJDRJAKCDMMYBAI-FZMZJTMJSA-N
MW285.31 g/mol
LogP3.41
Rot. Bonds2

About (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 25230092) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID25230092
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESCCCN1C[C@@H]2OCc3c(cccc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C15H18F3NO/c1-2-6-19-7-11-10-4-3-5-13(15(16,17)18)12(10)9-20-14(11)8-19/h3-5,11,14H,2,6-9H2,1H3/t11-,14-/m0/s1
InChIKeyJDRJAKCDMMYBAI-FZMZJTMJSA-N
XLogP3.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 25230092) is (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is CCCN1C[C@@H]2OCc3c(cccc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is JDRJAKCDMMYBAI-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-2-6-19-7-11-10-4-3-5-13(15(16,17)18)12(10)9-20-14(11)8-19/h3-5,11,14H,2,6-9H2,1H3/t11-,14-/m0/s1.
What are the key properties of (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 285.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-propyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 25230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).