tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate

C16H22ClF3N2O2 — CID 90402399

IUPACtert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H22ClF3N2O2/c1-10(8-22-14(23)24-15(2,3)4)21-9-11-6-5-7-12(13(11)17)16(18,19)20/h5-7,10,21H,8-9H2,1-4H3,(H,22,23)
InChIKeyBOWGNVTWSLBKFD-UHFFFAOYSA-N
MW366.81 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate

tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate (PubChem CID 90402399) has the molecular formula C16H22ClF3N2O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
PubChem CID90402399
Molecular FormulaC16H22ClF3N2O2
Molecular Weight366.81 g/mol
Exact Mass366.13
IUPAC Nametert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H22ClF3N2O2/c1-10(8-22-14(23)24-15(2,3)4)21-9-11-6-5-7-12(13(11)17)16(18,19)20/h5-7,10,21H,8-9H2,1-4H3,(H,22,23)
InChIKeyBOWGNVTWSLBKFD-UHFFFAOYSA-N
XLogP4.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate (CID 90402399) is tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NCc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
The InChIKey is BOWGNVTWSLBKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N2O2/c1-10(8-22-14(23)24-15(2,3)4)21-9-11-6-5-7-12(13(11)17)16(18,19)20/h5-7,10,21H,8-9H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate?
tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate has a molecular weight of 366.81 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 90402399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).