tert-butyl 5-(difluoromethyl)indole-1-carboxylate

C14H15F2NO2 — CID 112757173

IUPACtert-butyl 5-(difluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(F)F)ccc21
InChIInChI=1S/C14H15F2NO2/c1-14(2,3)19-13(18)17-7-6-9-8-10(12(15)16)4-5-11(9)17/h4-8,12H,1-3H3
InChIKeyGGXXKGYGZHQGAJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP4.36
Rot. Bonds1

About tert-butyl 5-(difluoromethyl)indole-1-carboxylate

tert-butyl 5-(difluoromethyl)indole-1-carboxylate (PubChem CID 112757173) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is tert-butyl 5-(difluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(difluoromethyl)indole-1-carboxylate
PubChem CID112757173
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Nametert-butyl 5-(difluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(F)F)ccc21
InChIInChI=1S/C14H15F2NO2/c1-14(2,3)19-13(18)17-7-6-9-8-10(12(15)16)4-5-11(9)17/h4-8,12H,1-3H3
InChIKeyGGXXKGYGZHQGAJ-UHFFFAOYSA-N
XLogP4.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(difluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(difluoromethyl)indole-1-carboxylate (CID 112757173) is tert-butyl 5-(difluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(difluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(difluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(C(F)F)ccc21.
What is the InChIKey of tert-butyl 5-(difluoromethyl)indole-1-carboxylate?
The InChIKey is GGXXKGYGZHQGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-14(2,3)19-13(18)17-7-6-9-8-10(12(15)16)4-5-11(9)17/h4-8,12H,1-3H3.
What are the key properties of tert-butyl 5-(difluoromethyl)indole-1-carboxylate?
tert-butyl 5-(difluoromethyl)indole-1-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(difluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 112757173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).