tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate

C16H21F3N2O3 — CID 78324514

IUPACtert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate
SMILESCC(=O)NC(CC(F)(F)F)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21F3N2O3/c1-10(22)20-13(9-16(17,18)19)11-6-5-7-12(8-11)21-14(23)24-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyJZFHDVZNOFDESN-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate

tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate (PubChem CID 78324514) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate
PubChem CID78324514
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate
SMILESCC(=O)NC(CC(F)(F)F)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H21F3N2O3/c1-10(22)20-13(9-16(17,18)19)11-6-5-7-12(8-11)21-14(23)24-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyJZFHDVZNOFDESN-UHFFFAOYSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate (CID 78324514) is tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate is CC(=O)NC(CC(F)(F)F)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate?
The InChIKey is JZFHDVZNOFDESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-10(22)20-13(9-16(17,18)19)11-6-5-7-12(8-11)21-14(23)24-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate?
tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate has a molecular weight of 346.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-acetamido-3,3,3-trifluoropropyl)phenyl]carbamate is sourced from PubChem (CID 78324514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).