methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate

C9H14F3NO2 — CID 103563561

IUPACmethyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CC(C)C1
InChIInChI=1S/C9H14F3NO2/c1-6-3-8(4-6,7(14)15-2)13-5-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyKBLOTMIGUMRSBF-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.48
Rot. Bonds3

About methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate

methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate (PubChem CID 103563561) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate
PubChem CID103563561
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CC(C)C1
InChIInChI=1S/C9H14F3NO2/c1-6-3-8(4-6,7(14)15-2)13-5-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyKBLOTMIGUMRSBF-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate (CID 103563561) is methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate is COC(=O)C1(NCC(F)(F)F)CC(C)C1.
What is the InChIKey of methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate?
The InChIKey is KBLOTMIGUMRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6-3-8(4-6,7(14)15-2)13-5-9(10,11)12/h6,13H,3-5H2,1-2H3.
What are the key properties of methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate?
methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 103563561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).