tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate

C15H18F3NO3 — CID 175968615

IUPACtert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@H]1COC(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-14(2,3)22-13(20)19-11(9-21-15(16,17)18)8-10-6-4-5-7-12(10)19/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyKJBSITNNCINAIA-NSHDSACASA-N
MW317.31 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 175968615) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID175968615
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Nametert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@H]1COC(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-14(2,3)22-13(20)19-11(9-21-15(16,17)18)8-10-6-4-5-7-12(10)19/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyKJBSITNNCINAIA-NSHDSACASA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate (CID 175968615) is tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1COC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is KJBSITNNCINAIA-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-14(2,3)22-13(20)19-11(9-21-15(16,17)18)8-10-6-4-5-7-12(10)19/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(trifluoromethoxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 175968615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).