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

C12H11F3O — CID 59680954

IUPAC1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
SMILESO=CC1(c2ccccc2C(F)(F)F)CCC1
InChIInChI=1S/C12H11F3O/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)6-3-7-11/h1-2,4-5,8H,3,6-7H2
InChIKeyMXKKIPWDDKDKRY-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.33
Rot. Bonds2

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

1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde (PubChem CID 59680954) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
PubChem CID59680954
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde
SMILESO=CC1(c2ccccc2C(F)(F)F)CCC1
InChIInChI=1S/C12H11F3O/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)6-3-7-11/h1-2,4-5,8H,3,6-7H2
InChIKeyMXKKIPWDDKDKRY-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde (CID 59680954) is 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde is O=CC1(c2ccccc2C(F)(F)F)CCC1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
The InChIKey is MXKKIPWDDKDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c13-12(14,15)10-5-2-1-4-9(10)11(8-16)6-3-7-11/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde?
1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde has a molecular weight of 228.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 59680954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).