tert-butyl 2-(trifluoromethyl)indole-1-carboxylate

C14H14F3NO2 — CID 51351062

IUPACtert-butyl 2-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C(F)(F)F)cc2ccccc21
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-10-7-5-4-6-9(10)8-11(18)14(15,16)17/h4-8H,1-3H3
InChIKeyVLDZGNOGWUISCC-UHFFFAOYSA-N
MW285.26 g/mol
LogP4.44
Rot. Bonds

About tert-butyl 2-(trifluoromethyl)indole-1-carboxylate

tert-butyl 2-(trifluoromethyl)indole-1-carboxylate (PubChem CID 51351062) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)indole-1-carboxylate
PubChem CID51351062
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 2-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C(F)(F)F)cc2ccccc21
InChIInChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-10-7-5-4-6-9(10)8-11(18)14(15,16)17/h4-8H,1-3H3
InChIKeyVLDZGNOGWUISCC-UHFFFAOYSA-N
XLogP4.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)indole-1-carboxylate (CID 51351062) is tert-butyl 2-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(C(F)(F)F)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is VLDZGNOGWUISCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-10-7-5-4-6-9(10)8-11(18)14(15,16)17/h4-8H,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 2-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 51351062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).