tert-butyl N-(1,2,2-trifluoroethyl)carbamate

C7H12F3NO2 — CID 174457676

IUPACtert-butyl N-(1,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(F)C(F)F
InChIInChI=1S/C7H12F3NO2/c1-7(2,3)13-6(12)11-5(10)4(8)9/h4-5H,1-3H3,(H,11,12)
InChIKeyYCOAMQZLENNOGF-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl N-(1,2,2-trifluoroethyl)carbamate

tert-butyl N-(1,2,2-trifluoroethyl)carbamate (PubChem CID 174457676) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is tert-butyl N-(1,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,2,2-trifluoroethyl)carbamate
PubChem CID174457676
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Nametert-butyl N-(1,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(F)C(F)F
InChIInChI=1S/C7H12F3NO2/c1-7(2,3)13-6(12)11-5(10)4(8)9/h4-5H,1-3H3,(H,11,12)
InChIKeyYCOAMQZLENNOGF-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(1,2,2-trifluoroethyl)carbamate (CID 174457676) is tert-butyl N-(1,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)NC(F)C(F)F.
What is the InChIKey of tert-butyl N-(1,2,2-trifluoroethyl)carbamate?
The InChIKey is YCOAMQZLENNOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-7(2,3)13-6(12)11-5(10)4(8)9/h4-5H,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(1,2,2-trifluoroethyl)carbamate?
tert-butyl N-(1,2,2-trifluoroethyl)carbamate has a molecular weight of 199.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 174457676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).