(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C18H24F3NO — CID 162629947

IUPAC(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]21
InChIInChI=1S/C18H24F3NO/c1-2-17(23)9-5-7-14-11-22(12-16(14)17)10-13-6-3-4-8-15(13)18(19,20)21/h3-4,6,8,14,16,23H,2,5,7,9-12H2,1H3/t14-,16+,17-/m0/s1
InChIKeyZHBHRULJVTXFQW-UAGQMJEPSA-N
MW327.39 g/mol
LogP4.08
Rot. Bonds3

About (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 162629947) has the molecular formula C18H24F3NO and a molecular weight of 327.39 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID162629947
Molecular FormulaC18H24F3NO
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]21
InChIInChI=1S/C18H24F3NO/c1-2-17(23)9-5-7-14-11-22(12-16(14)17)10-13-6-3-4-8-15(13)18(19,20)21/h3-4,6,8,14,16,23H,2,5,7,9-12H2,1H3/t14-,16+,17-/m0/s1
InChIKeyZHBHRULJVTXFQW-UAGQMJEPSA-N
XLogP4.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Related Compounds

(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135099951
4-(2,4-dimethoxypyrimidin-5-yl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 46953561
1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
(3aR,4R,7aS)-4-ethyl-2-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135118471
(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494
N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557
N-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 62880119
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119909959
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 61171918
(3aS,4S,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162626778

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 162629947) is (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is ZHBHRULJVTXFQW-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H24F3NO/c1-2-17(23)9-5-7-14-11-22(12-16(14)17)10-13-6-3-4-8-15(13)18(19,20)21/h3-4,6,8,14,16,23H,2,5,7,9-12H2,1H3/t14-,16+,17-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 327.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 162629947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).