tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C16H21F3N2O2 — CID 90896120

IUPACtert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C(F)(F)F)c1)C1CNC1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21(13-8-20-9-13)10-11-5-4-6-12(7-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
InChIKeyCBGHLXPEIKXFTB-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 90896120) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID90896120
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C(F)(F)F)c1)C1CNC1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21(13-8-20-9-13)10-11-5-4-6-12(7-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
InChIKeyCBGHLXPEIKXFTB-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
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ethyl N-(2-amino-2-methylpropyl)-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
CID 155699138
ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 70683581
1-[2-(methylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]azetidin-3-amine
CID 137636992
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
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tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
CID 69154864
tert-Butyl 3-((4-(trifluoromethyl)benzyl)amino)azetidine-1-carboxylate
CID 103645810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 90896120) is tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(C(F)(F)F)c1)C1CNC1.
What is the InChIKey of tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is CBGHLXPEIKXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21(13-8-20-9-13)10-11-5-4-6-12(7-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3.
What are the key properties of tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 330.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azetidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 90896120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).