2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid

C7H9F3O2 — CID 155943722

IUPAC2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H]1C(F)(F)F
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-2-1-4(5)3-6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1
InChIKeyXOKQDXCIBUJFBV-CRCLSJGQSA-N
MW182.14 g/mol
LogP2.05
Rot. Bonds2

About 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid

2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid (PubChem CID 155943722) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid
PubChem CID155943722
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H]1C(F)(F)F
InChIInChI=1S/C7H9F3O2/c8-7(9,10)5-2-1-4(5)3-6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1
InChIKeyXOKQDXCIBUJFBV-CRCLSJGQSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid?
The IUPAC name of 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid (CID 155943722) is 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid?
The canonical SMILES for 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid is O=C(O)C[C@@H]1CC[C@H]1C(F)(F)F.
What is the InChIKey of 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid?
The InChIKey is XOKQDXCIBUJFBV-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H9F3O2/c8-7(9,10)5-2-1-4(5)3-6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid?
2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid has a molecular weight of 182.14 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(trifluoromethyl)cyclobutyl]acetic acid is sourced from PubChem (CID 155943722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).