tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C18H26F3NO2 — CID 102141077

IUPACtert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)CN(CCc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3NO2/c1-13(2)12-22(16(23)24-17(3,4)5)11-10-14-6-8-15(9-7-14)18(19,20)21/h6-9,13H,10-12H2,1-5H3
InChIKeyWNINLTUJDGPPIE-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 102141077) has the molecular formula C18H26F3NO2 and a molecular weight of 345.41 g/mol. Its IUPAC name is tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID102141077
Molecular FormulaC18H26F3NO2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Nametert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)CN(CCc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3NO2/c1-13(2)12-22(16(23)24-17(3,4)5)11-10-14-6-8-15(9-7-14)18(19,20)21/h6-9,13H,10-12H2,1-5H3
InChIKeyWNINLTUJDGPPIE-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 102141077) is tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)CN(CCc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is WNINLTUJDGPPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO2/c1-13(2)12-22(16(23)24-17(3,4)5)11-10-14-6-8-15(9-7-14)18(19,20)21/h6-9,13H,10-12H2,1-5H3.
What are the key properties of tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 345.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 102141077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).