tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate

C22H26F3NO3 — CID 71723904

IUPACtert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3NO3/c1-21(2,3)29-20(27)26(4)15-14-19(16-8-6-5-7-9-16)28-18-12-10-17(11-13-18)22(23,24)25/h5-13,19H,14-15H2,1-4H3
InChIKeyKBMFFOGGJWUZDW-UHFFFAOYSA-N
MW409.45 g/mol
LogP6.08
Rot. Bonds6

About tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate

tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate (PubChem CID 71723904) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
PubChem CID71723904
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Nametert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F3NO3/c1-21(2,3)29-20(27)26(4)15-14-19(16-8-6-5-7-9-16)28-18-12-10-17(11-13-18)22(23,24)25/h5-13,19H,14-15H2,1-4H3
InChIKeyKBMFFOGGJWUZDW-UHFFFAOYSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate (CID 71723904) is tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
The InChIKey is KBMFFOGGJWUZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-21(2,3)29-20(27)26(4)15-14-19(16-8-6-5-7-9-16)28-18-12-10-17(11-13-18)22(23,24)25/h5-13,19H,14-15H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 71723904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).