tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate

C17H20F3N3O2 — CID 142503830

IUPACtert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)25-15(24)22-9-8-21-14-7-4-11-10-12(17(18,19)20)5-6-13(11)23-14/h4-7,10H,8-9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyWDQRJTSDIJYXNU-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate (PubChem CID 142503830) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate
PubChem CID142503830
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Nametert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)25-15(24)22-9-8-21-14-7-4-11-10-12(17(18,19)20)5-6-13(11)23-14/h4-7,10H,8-9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyWDQRJTSDIJYXNU-UHFFFAOYSA-N
XLogP4.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate (CID 142503830) is tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate?
The InChIKey is WDQRJTSDIJYXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(2,3)25-15(24)22-9-8-21-14-7-4-11-10-12(17(18,19)20)5-6-13(11)23-14/h4-7,10H,8-9H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate has a molecular weight of 355.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 142503830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).