1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde

C12H12ClFO — CID 131113843

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde
SMILESO=CC1(Cc2ccc(F)cc2Cl)CCC1
InChIInChI=1S/C12H12ClFO/c13-11-6-10(14)3-2-9(11)7-12(8-15)4-1-5-12/h2-3,6,8H,1,4-5,7H2
InChIKeyAGLSXPRTYVNJGN-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.39
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde

1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde (PubChem CID 131113843) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde
PubChem CID131113843
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde
SMILESO=CC1(Cc2ccc(F)cc2Cl)CCC1
InChIInChI=1S/C12H12ClFO/c13-11-6-10(14)3-2-9(11)7-12(8-15)4-1-5-12/h2-3,6,8H,1,4-5,7H2
InChIKeyAGLSXPRTYVNJGN-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.39
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-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde (CID 131113843) is 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde is O=CC1(Cc2ccc(F)cc2Cl)CCC1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde?
The InChIKey is AGLSXPRTYVNJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c13-11-6-10(14)3-2-9(11)7-12(8-15)4-1-5-12/h2-3,6,8H,1,4-5,7H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde?
1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde has a molecular weight of 226.68 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 131113843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).