(1-methylcyclobutyl) 2,2,2-trifluoroacetate

C7H9F3O2 — CID 13396134

IUPAC(1-methylcyclobutyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CCC1
InChIInChI=1S/C7H9F3O2/c1-6(3-2-4-6)12-5(11)7(8,9)10/h2-4H2,1H3
InChIKeyRIPNHXGFZFRGEG-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.03
Rot. Bonds1

About (1-methylcyclobutyl) 2,2,2-trifluoroacetate

(1-methylcyclobutyl) 2,2,2-trifluoroacetate (PubChem CID 13396134) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is (1-methylcyclobutyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 2,2,2-trifluoroacetate
PubChem CID13396134
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name(1-methylcyclobutyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CCC1
InChIInChI=1S/C7H9F3O2/c1-6(3-2-4-6)12-5(11)7(8,9)10/h2-4H2,1H3
InChIKeyRIPNHXGFZFRGEG-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methylcyclobutyl) 2,2,2-trifluoroacetate (CID 13396134) is (1-methylcyclobutyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methylcyclobutyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methylcyclobutyl) 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)CCC1.
What is the InChIKey of (1-methylcyclobutyl) 2,2,2-trifluoroacetate?
The InChIKey is RIPNHXGFZFRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-6(3-2-4-6)12-5(11)7(8,9)10/h2-4H2,1H3.
What are the key properties of (1-methylcyclobutyl) 2,2,2-trifluoroacetate?
(1-methylcyclobutyl) 2,2,2-trifluoroacetate has a molecular weight of 182.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 13396134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).