3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride

C10H8Cl3FO — CID 178139737

IUPAC3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride
SMILESO=C(Cl)c1c(F)ccc(Cl)c1CCCCl
InChIInChI=1S/C10H8Cl3FO/c11-5-1-2-6-7(12)3-4-8(14)9(6)10(13)15/h3-4H,1-2,5H2
InChIKeyIEITWPZWLVASLW-UHFFFAOYSA-N
MW269.53 g/mol
LogP4.03
Rot. Bonds4

About 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride

3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride (PubChem CID 178139737) has the molecular formula C10H8Cl3FO and a molecular weight of 269.53 g/mol. Its IUPAC name is 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride.

Molecular Properties

Compound Name3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride
PubChem CID178139737
Molecular FormulaC10H8Cl3FO
Molecular Weight269.53 g/mol
Exact Mass267.96
IUPAC Name3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride
SMILESO=C(Cl)c1c(F)ccc(Cl)c1CCCCl
InChIInChI=1S/C10H8Cl3FO/c11-5-1-2-6-7(12)3-4-8(14)9(6)10(13)15/h3-4H,1-2,5H2
InChIKeyIEITWPZWLVASLW-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride?
The IUPAC name of 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride (CID 178139737) is 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride.
What is the SMILES notation for 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride?
The canonical SMILES for 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride is O=C(Cl)c1c(F)ccc(Cl)c1CCCCl.
What is the InChIKey of 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride?
The InChIKey is IEITWPZWLVASLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3FO/c11-5-1-2-6-7(12)3-4-8(14)9(6)10(13)15/h3-4H,1-2,5H2.
What are the key properties of 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride?
3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride has a molecular weight of 269.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-chloropropyl)-6-fluorobenzoyl chloride is sourced from PubChem (CID 178139737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).