tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate

C16H22F3NO3 — CID 164568859

IUPACtert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate
SMILESCOCC(N(Cc1ccccc1)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)23-14(21)20(10-12-8-6-5-7-9-12)13(11-22-4)16(17,18)19/h5-9,13H,10-11H2,1-4H3
InChIKeyFJVKEXMYKMVZHP-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate

tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate (PubChem CID 164568859) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate
PubChem CID164568859
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate
SMILESCOCC(N(Cc1ccccc1)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NO3/c1-15(2,3)23-14(21)20(10-12-8-6-5-7-9-12)13(11-22-4)16(17,18)19/h5-9,13H,10-11H2,1-4H3
InChIKeyFJVKEXMYKMVZHP-UHFFFAOYSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate (CID 164568859) is tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate is COCC(N(Cc1ccccc1)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate?
The InChIKey is FJVKEXMYKMVZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-15(2,3)23-14(21)20(10-12-8-6-5-7-9-12)13(11-22-4)16(17,18)19/h5-9,13H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate?
tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate has a molecular weight of 333.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)carbamate is sourced from PubChem (CID 164568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).