2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid

C9H11F3O2 — CID 68983110

IUPAC2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid
SMILESCC(=CC1CCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3O2/c1-5(8(13)14)4-6-2-3-7(6)9(10,11)12/h4,6-7H,2-3H2,1H3,(H,13,14)
InChIKeyWBHMENMBQZIKCZ-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds2

About 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid

2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid (PubChem CID 68983110) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid
PubChem CID68983110
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid
SMILESCC(=CC1CCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F3O2/c1-5(8(13)14)4-6-2-3-7(6)9(10,11)12/h4,6-7H,2-3H2,1H3,(H,13,14)
InChIKeyWBHMENMBQZIKCZ-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid (CID 68983110) is 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid is CC(=CC1CCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid?
The InChIKey is WBHMENMBQZIKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-5(8(13)14)4-6-2-3-7(6)9(10,11)12/h4,6-7H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid?
2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid has a molecular weight of 208.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid is sourced from PubChem (CID 68983110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).