trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate

C18H20F3NO3 — CID 134946657

IUPACtrifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
SMILESO=C(OC(F)(F)F)N1[C@H](COCc2ccccc2)CC2=CCCC[C@@H]21
InChIInChI=1S/C18H20F3NO3/c19-18(20,21)25-17(23)22-15(10-14-8-4-5-9-16(14)22)12-24-11-13-6-2-1-3-7-13/h1-3,6-8,15-16H,4-5,9-12H2/t15-,16-/m0/s1
InChIKeyJDZPOUQKTHXJRI-HOTGVXAUSA-N
MW355.36 g/mol
LogP4.41
Rot. Bonds4

About trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate

trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate (PubChem CID 134946657) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
PubChem CID134946657
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Nametrifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate
SMILESO=C(OC(F)(F)F)N1[C@H](COCc2ccccc2)CC2=CCCC[C@@H]21
InChIInChI=1S/C18H20F3NO3/c19-18(20,21)25-17(23)22-15(10-14-8-4-5-9-16(14)22)12-24-11-13-6-2-1-3-7-13/h1-3,6-8,15-16H,4-5,9-12H2/t15-,16-/m0/s1
InChIKeyJDZPOUQKTHXJRI-HOTGVXAUSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate (CID 134946657) is trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate is O=C(OC(F)(F)F)N1[C@H](COCc2ccccc2)CC2=CCCC[C@@H]21.
What is the InChIKey of trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is JDZPOUQKTHXJRI-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20F3NO3/c19-18(20,21)25-17(23)22-15(10-14-8-4-5-9-16(14)22)12-24-11-13-6-2-1-3-7-13/h1-3,6-8,15-16H,4-5,9-12H2/t15-,16-/m0/s1.
What are the key properties of trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate?
trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (2S,7aS)-2-(phenylmethoxymethyl)-2,3,5,6,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 134946657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).