tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate

C10H16F3NO3 — CID 175343201

IUPACtert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)C(C(F)F)C(F)C=O
InChIInChI=1S/C10H16F3NO3/c1-10(2,3)17-9(16)14(4)7(8(12)13)6(11)5-15/h5-8H,1-4H3
InChIKeyGRGGSQFTHHILLT-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate

tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate (PubChem CID 175343201) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate
PubChem CID175343201
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nametert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)C(C(F)F)C(F)C=O
InChIInChI=1S/C10H16F3NO3/c1-10(2,3)17-9(16)14(4)7(8(12)13)6(11)5-15/h5-8H,1-4H3
InChIKeyGRGGSQFTHHILLT-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate (CID 175343201) is tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate is CN(C(=O)OC(C)(C)C)C(C(F)F)C(F)C=O.
What is the InChIKey of tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate?
The InChIKey is GRGGSQFTHHILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-10(2,3)17-9(16)14(4)7(8(12)13)6(11)5-15/h5-8H,1-4H3.
What are the key properties of tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate?
tert-butyl N-methyl-N-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate has a molecular weight of 255.24 g/mol, XLogP of 2.02, 4 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-(1,1,3-trifluoro-4-oxobutan-2-yl)carbamate is sourced from PubChem (CID 175343201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).