5-(2,3-difluorophenyl)hexanal

C12H14F2O — CID 143562734

IUPAC5-(2,3-difluorophenyl)hexanal
SMILESCC(CCCC=O)c1cccc(F)c1F
InChIInChI=1S/C12H14F2O/c1-9(5-2-3-8-15)10-6-4-7-11(13)12(10)14/h4,6-9H,2-3,5H2,1H3
InChIKeyLSJDOSRGCNSBFI-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.44
Rot. Bonds5

About 5-(2,3-difluorophenyl)hexanal

5-(2,3-difluorophenyl)hexanal (PubChem CID 143562734) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)hexanal.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)hexanal
PubChem CID143562734
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-(2,3-difluorophenyl)hexanal
SMILESCC(CCCC=O)c1cccc(F)c1F
InChIInChI=1S/C12H14F2O/c1-9(5-2-3-8-15)10-6-4-7-11(13)12(10)14/h4,6-9H,2-3,5H2,1H3
InChIKeyLSJDOSRGCNSBFI-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenyl)hexanal?
The IUPAC name of 5-(2,3-difluorophenyl)hexanal (CID 143562734) is 5-(2,3-difluorophenyl)hexanal.
What is the SMILES notation for 5-(2,3-difluorophenyl)hexanal?
The canonical SMILES for 5-(2,3-difluorophenyl)hexanal is CC(CCCC=O)c1cccc(F)c1F.
What is the InChIKey of 5-(2,3-difluorophenyl)hexanal?
The InChIKey is LSJDOSRGCNSBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-9(5-2-3-8-15)10-6-4-7-11(13)12(10)14/h4,6-9H,2-3,5H2,1H3.
What are the key properties of 5-(2,3-difluorophenyl)hexanal?
5-(2,3-difluorophenyl)hexanal has a molecular weight of 212.24 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenyl)hexanal is sourced from PubChem (CID 143562734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).