4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride

C10H8Cl2F2O2 — CID 87475969

IUPAC4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride
SMILESO=C(Cl)c1cc(F)c(OCCCCl)c(F)c1
InChIInChI=1S/C10H8Cl2F2O2/c11-2-1-3-16-9-7(13)4-6(10(12)15)5-8(9)14/h4-5H,1-3H2
InChIKeySLLVPGJBSXBJKT-UHFFFAOYSA-N
MW269.07 g/mol
LogP3.35
Rot. Bonds5

About 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride

4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride (PubChem CID 87475969) has the molecular formula C10H8Cl2F2O2 and a molecular weight of 269.07 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride.

Molecular Properties

Compound Name4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride
PubChem CID87475969
Molecular FormulaC10H8Cl2F2O2
Molecular Weight269.07 g/mol
Exact Mass267.99
IUPAC Name4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride
SMILESO=C(Cl)c1cc(F)c(OCCCCl)c(F)c1
InChIInChI=1S/C10H8Cl2F2O2/c11-2-1-3-16-9-7(13)4-6(10(12)15)5-8(9)14/h4-5H,1-3H2
InChIKeySLLVPGJBSXBJKT-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride?
The IUPAC name of 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride (CID 87475969) is 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride.
What is the SMILES notation for 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride?
The canonical SMILES for 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride is O=C(Cl)c1cc(F)c(OCCCCl)c(F)c1.
What is the InChIKey of 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride?
The InChIKey is SLLVPGJBSXBJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F2O2/c11-2-1-3-16-9-7(13)4-6(10(12)15)5-8(9)14/h4-5H,1-3H2.
What are the key properties of 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride?
4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride has a molecular weight of 269.07 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-3,5-difluorobenzoyl chloride is sourced from PubChem (CID 87475969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).