tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate

C16H19F4NO3 — CID 170628680

IUPACtert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1COCC(F)(F)F
InChIInChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-10(8-23-9-16(18,19)20)7-11-12(17)5-4-6-13(11)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyDEOSINLMRZXWDA-JTQLQIEISA-N
MW349.32 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 170628680) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID170628680
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Nametert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1COCC(F)(F)F
InChIInChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-10(8-23-9-16(18,19)20)7-11-12(17)5-4-6-13(11)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyDEOSINLMRZXWDA-JTQLQIEISA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate (CID 170628680) is tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2cccc(F)c2C[C@H]1COCC(F)(F)F.
What is the InChIKey of tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is DEOSINLMRZXWDA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-10(8-23-9-16(18,19)20)7-11-12(17)5-4-6-13(11)21/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 349.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-2-(2,2,2-trifluoroethoxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 170628680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).