(2-fluoro-6-formylphenyl) 5-chloropentanoate

C12H12ClFO3 — CID 87706600

IUPAC(2-fluoro-6-formylphenyl) 5-chloropentanoate
SMILESO=Cc1cccc(F)c1OC(=O)CCCCCl
InChIInChI=1S/C12H12ClFO3/c13-7-2-1-6-11(16)17-12-9(8-15)4-3-5-10(12)14/h3-5,8H,1-2,6-7H2
InChIKeyAHHGADKGKNFILT-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.95
Rot. Bonds6

About (2-fluoro-6-formylphenyl) 5-chloropentanoate

(2-fluoro-6-formylphenyl) 5-chloropentanoate (PubChem CID 87706600) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is (2-fluoro-6-formylphenyl) 5-chloropentanoate.

Molecular Properties

Compound Name(2-fluoro-6-formylphenyl) 5-chloropentanoate
PubChem CID87706600
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name(2-fluoro-6-formylphenyl) 5-chloropentanoate
SMILESO=Cc1cccc(F)c1OC(=O)CCCCCl
InChIInChI=1S/C12H12ClFO3/c13-7-2-1-6-11(16)17-12-9(8-15)4-3-5-10(12)14/h3-5,8H,1-2,6-7H2
InChIKeyAHHGADKGKNFILT-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-formylphenyl) 5-chloropentanoate?
The IUPAC name of (2-fluoro-6-formylphenyl) 5-chloropentanoate (CID 87706600) is (2-fluoro-6-formylphenyl) 5-chloropentanoate.
What is the SMILES notation for (2-fluoro-6-formylphenyl) 5-chloropentanoate?
The canonical SMILES for (2-fluoro-6-formylphenyl) 5-chloropentanoate is O=Cc1cccc(F)c1OC(=O)CCCCCl.
What is the InChIKey of (2-fluoro-6-formylphenyl) 5-chloropentanoate?
The InChIKey is AHHGADKGKNFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c13-7-2-1-6-11(16)17-12-9(8-15)4-3-5-10(12)14/h3-5,8H,1-2,6-7H2.
What are the key properties of (2-fluoro-6-formylphenyl) 5-chloropentanoate?
(2-fluoro-6-formylphenyl) 5-chloropentanoate has a molecular weight of 258.68 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-formylphenyl) 5-chloropentanoate is sourced from PubChem (CID 87706600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).