2,2,2-trifluoroethyl N-methoxycarbamate

C4H6F3NO3 — CID 65168313

IUPAC2,2,2-trifluoroethyl N-methoxycarbamate
SMILESCONC(=O)OCC(F)(F)F
InChIInChI=1S/C4H6F3NO3/c1-10-8-3(9)11-2-4(5,6)7/h2H2,1H3,(H,8,9)
InChIKeyXNXDHCOWQYOMJY-UHFFFAOYSA-N
MW173.09 g/mol
LogP0.84
Rot. Bonds2

About 2,2,2-trifluoroethyl N-methoxycarbamate

2,2,2-trifluoroethyl N-methoxycarbamate (PubChem CID 65168313) has the molecular formula C4H6F3NO3 and a molecular weight of 173.09 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methoxycarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methoxycarbamate
PubChem CID65168313
Molecular FormulaC4H6F3NO3
Molecular Weight173.09 g/mol
Exact Mass173.03
IUPAC Name2,2,2-trifluoroethyl N-methoxycarbamate
SMILESCONC(=O)OCC(F)(F)F
InChIInChI=1S/C4H6F3NO3/c1-10-8-3(9)11-2-4(5,6)7/h2H2,1H3,(H,8,9)
InChIKeyXNXDHCOWQYOMJY-UHFFFAOYSA-N
XLogP0.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-(2-methoxypropyl)carbamate
CID 102701054
methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 65168435
2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 115427379
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110
2,2,2-trifluoroethyl N-[2-(2-methoxyethylamino)-2-oxoethyl]carbamate
CID 112683708
2,2,2-trifluoroethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 142714214
2,2,2-trifluoroethyl N-(2-hydroxy-2-methylbutyl)carbamate
CID 62734847
2,2,2-trifluoroethyl N-(2-ethoxyethyl)carbamate
CID 61068488
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
CID 146296842
3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 140799780
2,2,2-trifluoroethyl N-[2-(dimethylamino)propyl]carbamate
CID 60858888

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-methoxycarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methoxycarbamate (CID 65168313) is 2,2,2-trifluoroethyl N-methoxycarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methoxycarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methoxycarbamate is CONC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-methoxycarbamate?
The InChIKey is XNXDHCOWQYOMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO3/c1-10-8-3(9)11-2-4(5,6)7/h2H2,1H3,(H,8,9).
What are the key properties of 2,2,2-trifluoroethyl N-methoxycarbamate?
2,2,2-trifluoroethyl N-methoxycarbamate has a molecular weight of 173.09 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-methoxycarbamate is sourced from PubChem (CID 65168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).