2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde

C12H11F3O — CID 105485228

IUPAC2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
SMILESO=CC1CCC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O/c13-12(14,15)10-3-1-2-8(6-10)11-5-4-9(11)7-16/h1-3,6-7,9,11H,4-5H2
InChIKeyJSRZBESMRUXRKL-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.40
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde

2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde (PubChem CID 105485228) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
PubChem CID105485228
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
SMILESO=CC1CCC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O/c13-12(14,15)10-3-1-2-8(6-10)11-5-4-9(11)7-16/h1-3,6-7,9,11H,4-5H2
InChIKeyJSRZBESMRUXRKL-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde (CID 105485228) is 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde is O=CC1CCC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
The InChIKey is JSRZBESMRUXRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c13-12(14,15)10-3-1-2-8(6-10)11-5-4-9(11)7-16/h1-3,6-7,9,11H,4-5H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde has a molecular weight of 228.21 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 105485228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).