3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal

C12H11ClF2O2 — CID 142387686

IUPAC3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal
SMILESO=CCC(F)(F)c1ccc(Cl)c(OC2CC2)c1
InChIInChI=1S/C12H11ClF2O2/c13-10-4-1-8(12(14,15)5-6-16)7-11(10)17-9-2-3-9/h1,4,6-7,9H,2-3,5H2
InChIKeyWKINLPIMIONZEB-UHFFFAOYSA-N
MW260.67 g/mol
LogP3.56
Rot. Bonds5

About 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal

3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal (PubChem CID 142387686) has the molecular formula C12H11ClF2O2 and a molecular weight of 260.67 g/mol. Its IUPAC name is 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal.

Molecular Properties

Compound Name3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal
PubChem CID142387686
Molecular FormulaC12H11ClF2O2
Molecular Weight260.67 g/mol
Exact Mass260.04
IUPAC Name3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal
SMILESO=CCC(F)(F)c1ccc(Cl)c(OC2CC2)c1
InChIInChI=1S/C12H11ClF2O2/c13-10-4-1-8(12(14,15)5-6-16)7-11(10)17-9-2-3-9/h1,4,6-7,9H,2-3,5H2
InChIKeyWKINLPIMIONZEB-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal?
The IUPAC name of 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal (CID 142387686) is 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal.
What is the SMILES notation for 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal?
The canonical SMILES for 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal is O=CCC(F)(F)c1ccc(Cl)c(OC2CC2)c1.
What is the InChIKey of 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal?
The InChIKey is WKINLPIMIONZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O2/c13-10-4-1-8(12(14,15)5-6-16)7-11(10)17-9-2-3-9/h1,4,6-7,9H,2-3,5H2.
What are the key properties of 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal?
3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal has a molecular weight of 260.67 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal is sourced from PubChem (CID 142387686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).