2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde

C18H18F2O2 — CID 16720100

IUPAC2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde
SMILESCC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIInChI=1S/C18H18F2O2/c1-12(2)11-13-7-8-15(18(20)17(13)19)14-5-3-4-6-16(14)22-10-9-21/h3-9,12H,10-11H2,1-2H3
InChIKeyDKFPXJJEONKADI-UHFFFAOYSA-N
MW304.34 g/mol
LogP4.41
Rot. Bonds6

About 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde

2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde (PubChem CID 16720100) has the molecular formula C18H18F2O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde
PubChem CID16720100
Molecular FormulaC18H18F2O2
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde
SMILESCC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIInChI=1S/C18H18F2O2/c1-12(2)11-13-7-8-15(18(20)17(13)19)14-5-3-4-6-16(14)22-10-9-21/h3-9,12H,10-11H2,1-2H3
InChIKeyDKFPXJJEONKADI-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 54.41
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 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde?
The IUPAC name of 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde (CID 16720100) is 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde is CC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F.
What is the InChIKey of 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde?
The InChIKey is DKFPXJJEONKADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O2/c1-12(2)11-13-7-8-15(18(20)17(13)19)14-5-3-4-6-16(14)22-10-9-21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde?
2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde has a molecular weight of 304.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenoxy]acetaldehyde is sourced from PubChem (CID 16720100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).