tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate

C15H15F3N2O2 — CID 122679466

IUPACtert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)c2cccnc12
InChIInChI=1S/C15H15F3N2O2/c1-14(2,3)22-13(21)20-11-7-6-10(15(16,17)18)9-5-4-8-19-12(9)11/h4-8H,1-3H3,(H,20,21)
InChIKeyPOHFDBOXSYGQMR-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate

tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate (PubChem CID 122679466) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate
PubChem CID122679466
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nametert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)c2cccnc12
InChIInChI=1S/C15H15F3N2O2/c1-14(2,3)22-13(21)20-11-7-6-10(15(16,17)18)9-5-4-8-19-12(9)11/h4-8H,1-3H3,(H,20,21)
InChIKeyPOHFDBOXSYGQMR-UHFFFAOYSA-N
XLogP4.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate (CID 122679466) is tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)c2cccnc12.
What is the InChIKey of tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate?
The InChIKey is POHFDBOXSYGQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-14(2,3)22-13(21)20-11-7-6-10(15(16,17)18)9-5-4-8-19-12(9)11/h4-8H,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate?
tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate has a molecular weight of 312.29 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(trifluoromethyl)quinolin-8-yl]carbamate is sourced from PubChem (CID 122679466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).