methyl 1,1,1-trifluoropropan-2-yl carbonate

C5H7F3O3 — CID 59927344

IUPACmethyl 1,1,1-trifluoropropan-2-yl carbonate
SMILESCOC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-3(5(6,7)8)11-4(9)10-2/h3H,1-2H3
InChIKeyWJGGOBMQXUEQPC-UHFFFAOYSA-N
MW172.10 g/mol
LogP1.72
Rot. Bonds1

About methyl 1,1,1-trifluoropropan-2-yl carbonate

methyl 1,1,1-trifluoropropan-2-yl carbonate (PubChem CID 59927344) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is methyl 1,1,1-trifluoropropan-2-yl carbonate.

Molecular Properties

Compound Namemethyl 1,1,1-trifluoropropan-2-yl carbonate
PubChem CID59927344
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Namemethyl 1,1,1-trifluoropropan-2-yl carbonate
SMILESCOC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-3(5(6,7)8)11-4(9)10-2/h3H,1-2H3
InChIKeyWJGGOBMQXUEQPC-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1,1,1-trifluoropropan-2-yl carbonate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2,2,2-trifluoroethyl carbonate
CID 17761042
Ethyl 2,2,2-trifluoroethyl carbonate
CID 21263423
Bis(2,2,3,3-tetrafluoropropyl) Carbonate
CID 11659296
2,2,3,3,4,4,4-Heptafluorobutyl methyl carbonate
CID 22104774
Ethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 42634538
Carbonic acid, 2,2-difluoroethyl ethyl ester
CID 15985039
Methyl 2,2,3,3-tetrafluoropropyl carbonate
CID 21263425
Propyl 2,2,2-trifluoroethyl carbonate
CID 85868871
Bis-(tetrafluoropropyl)-carbonate
CID 87308878
Bis(hexafluoroisopropyl) carbonate
CID 10959380
Ethyl hexafluoroisopropyl carbonate
CID 54538262
1,1,1,2,2-Pentafluoropentan-3-yl carbonate
CID 57371100

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,1-trifluoropropan-2-yl carbonate?
The IUPAC name of methyl 1,1,1-trifluoropropan-2-yl carbonate (CID 59927344) is methyl 1,1,1-trifluoropropan-2-yl carbonate.
What is the SMILES notation for methyl 1,1,1-trifluoropropan-2-yl carbonate?
The canonical SMILES for methyl 1,1,1-trifluoropropan-2-yl carbonate is COC(=O)OC(C)C(F)(F)F.
What is the InChIKey of methyl 1,1,1-trifluoropropan-2-yl carbonate?
The InChIKey is WJGGOBMQXUEQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-3(5(6,7)8)11-4(9)10-2/h3H,1-2H3.
What are the key properties of methyl 1,1,1-trifluoropropan-2-yl carbonate?
methyl 1,1,1-trifluoropropan-2-yl carbonate has a molecular weight of 172.10 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,1-trifluoropropan-2-yl carbonate is sourced from PubChem (CID 59927344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).