[(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C20H19F4NO2 — CID 72850321

IUPAC[(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(Cc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C20H19F4NO2/c21-15-6-13(5-14(7-15)20(22,23)24)8-25-9-17-16-3-1-2-4-18(16)27-12-19(17,10-25)11-26/h1-7,17,26H,8-12H2/t17-,19-/m1/s1
InChIKeyBYTNQKPXPKOYMF-IEBWSBKVSA-N
MW381.37 g/mol
LogP3.82
Rot. Bonds3

About [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 72850321) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID72850321
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Name[(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COc3ccccc3[C@H]1CN(Cc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C20H19F4NO2/c21-15-6-13(5-14(7-15)20(22,23)24)8-25-9-17-16-3-1-2-4-18(16)27-12-19(17,10-25)11-26/h1-7,17,26H,8-12H2/t17-,19-/m1/s1
InChIKeyBYTNQKPXPKOYMF-IEBWSBKVSA-N
XLogP3.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 72850321) is [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COc3ccccc3[C@H]1CN(Cc1cc(F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is BYTNQKPXPKOYMF-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H19F4NO2/c21-15-6-13(5-14(7-15)20(22,23)24)8-25-9-17-16-3-1-2-4-18(16)27-12-19(17,10-25)11-26/h1-7,17,26H,8-12H2/t17-,19-/m1/s1.
What are the key properties of [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 381.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 72850321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).