1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene

C12H16ClFO — CID 20534027

IUPAC1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene
SMILESFc1ccc(CCCOCCCCl)cc1
InChIInChI=1S/C12H16ClFO/c13-8-2-10-15-9-1-3-11-4-6-12(14)7-5-11/h4-7H,1-3,8-10H2
InChIKeyYUZHARHHWQNQGB-UHFFFAOYSA-N
MW230.71 g/mol
LogP3.40
Rot. Bonds7

About 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene

1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene (PubChem CID 20534027) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene
PubChem CID20534027
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene
SMILESFc1ccc(CCCOCCCCl)cc1
InChIInChI=1S/C12H16ClFO/c13-8-2-10-15-9-1-3-11-4-6-12(14)7-5-11/h4-7H,1-3,8-10H2
InChIKeyYUZHARHHWQNQGB-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene?
The IUPAC name of 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene (CID 20534027) is 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene.
What is the SMILES notation for 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene?
The canonical SMILES for 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene is Fc1ccc(CCCOCCCCl)cc1.
What is the InChIKey of 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene?
The InChIKey is YUZHARHHWQNQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c13-8-2-10-15-9-1-3-11-4-6-12(14)7-5-11/h4-7H,1-3,8-10H2.
What are the key properties of 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene?
1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene has a molecular weight of 230.71 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloropropoxy)propyl]-4-fluorobenzene is sourced from PubChem (CID 20534027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).