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

C9H14F3NO3 — CID 103595914

IUPACtert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,3)16-7(15)13-6(4-5-14)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyPLAVDURWXDAPPV-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.03
Rot. Bonds3

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

tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate (PubChem CID 103595914) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate
PubChem CID103595914
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Nametert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,3)16-7(15)13-6(4-5-14)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyPLAVDURWXDAPPV-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate (CID 103595914) is tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CC=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate?
The InChIKey is PLAVDURWXDAPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-8(2,3)16-7(15)13-6(4-5-14)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate?
tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate has a molecular weight of 241.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate is sourced from PubChem (CID 103595914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).