3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid

C9H15FO2 — CID 122239871

IUPAC3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid
SMILESCC1(C)CC(CC(F)C(=O)O)C1
InChIInChI=1S/C9H15FO2/c1-9(2)4-6(5-9)3-7(10)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeySPPLAOOKYVYXKT-UHFFFAOYSA-N
MW174.22 g/mol
LogP2.24
Rot. Bonds3

About 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid

3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid (PubChem CID 122239871) has the molecular formula C9H15FO2 and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid
PubChem CID122239871
Molecular FormulaC9H15FO2
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid
SMILESCC1(C)CC(CC(F)C(=O)O)C1
InChIInChI=1S/C9H15FO2/c1-9(2)4-6(5-9)3-7(10)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeySPPLAOOKYVYXKT-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid?
The IUPAC name of 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid (CID 122239871) is 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid.
What is the SMILES notation for 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid?
The canonical SMILES for 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid is CC1(C)CC(CC(F)C(=O)O)C1.
What is the InChIKey of 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid?
The InChIKey is SPPLAOOKYVYXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-9(2)4-6(5-9)3-7(10)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid?
3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid has a molecular weight of 174.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylcyclobutyl)-2-fluoropropanoic acid is sourced from PubChem (CID 122239871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).