(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C17H21F4NO — CID 134712560

IUPAC(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1cc(C(F)(F)F)ccc1F)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H21F4NO/c1-22(14-5-10-7-15(23)8-11(10)6-14)9-12-4-13(17(19,20)21)2-3-16(12)18/h2-4,10-11,14-15,23H,5-9H2,1H3/t10-,11+,14?,15?
InChIKeyNEDFJWFIKJBMDE-MPLXBHQASA-N
MW331.35 g/mol
LogP3.83
Rot. Bonds3

About (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 134712560) has the molecular formula C17H21F4NO and a molecular weight of 331.35 g/mol. Its IUPAC name is (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID134712560
Molecular FormulaC17H21F4NO
Molecular Weight331.35 g/mol
Exact Mass331.16
IUPAC Name(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1cc(C(F)(F)F)ccc1F)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H21F4NO/c1-22(14-5-10-7-15(23)8-11(10)6-14)9-12-4-13(17(19,20)21)2-3-16(12)18/h2-4,10-11,14-15,23H,5-9H2,1H3/t10-,11+,14?,15?
InChIKeyNEDFJWFIKJBMDE-MPLXBHQASA-N
XLogP3.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 134712560) is (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(Cc1cc(C(F)(F)F)ccc1F)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is NEDFJWFIKJBMDE-MPLXBHQASA-N. The full InChI is InChI=1S/C17H21F4NO/c1-22(14-5-10-7-15(23)8-11(10)6-14)9-12-4-13(17(19,20)21)2-3-16(12)18/h2-4,10-11,14-15,23H,5-9H2,1H3/t10-,11+,14?,15?.
What are the key properties of (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 331.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 134712560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).