fluoro 4-(3-chloropropoxy)-3-ethylbenzoate

C12H14ClFO3 — CID 174466899

IUPACfluoro 4-(3-chloropropoxy)-3-ethylbenzoate
SMILESCCc1cc(C(=O)OF)ccc1OCCCCl
InChIInChI=1S/C12H14ClFO3/c1-2-9-8-10(12(15)17-14)4-5-11(9)16-7-3-6-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYCVVIROWQNAPBO-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.30
Rot. Bonds6

About fluoro 4-(3-chloropropoxy)-3-ethylbenzoate

fluoro 4-(3-chloropropoxy)-3-ethylbenzoate (PubChem CID 174466899) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is fluoro 4-(3-chloropropoxy)-3-ethylbenzoate.

Molecular Properties

Compound Namefluoro 4-(3-chloropropoxy)-3-ethylbenzoate
PubChem CID174466899
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Namefluoro 4-(3-chloropropoxy)-3-ethylbenzoate
SMILESCCc1cc(C(=O)OF)ccc1OCCCCl
InChIInChI=1S/C12H14ClFO3/c1-2-9-8-10(12(15)17-14)4-5-11(9)16-7-3-6-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYCVVIROWQNAPBO-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 fluoro 4-(3-chloropropoxy)-3-ethylbenzoate?
The IUPAC name of fluoro 4-(3-chloropropoxy)-3-ethylbenzoate (CID 174466899) is fluoro 4-(3-chloropropoxy)-3-ethylbenzoate.
What is the SMILES notation for fluoro 4-(3-chloropropoxy)-3-ethylbenzoate?
The canonical SMILES for fluoro 4-(3-chloropropoxy)-3-ethylbenzoate is CCc1cc(C(=O)OF)ccc1OCCCCl.
What is the InChIKey of fluoro 4-(3-chloropropoxy)-3-ethylbenzoate?
The InChIKey is YCVVIROWQNAPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-2-9-8-10(12(15)17-14)4-5-11(9)16-7-3-6-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of fluoro 4-(3-chloropropoxy)-3-ethylbenzoate?
fluoro 4-(3-chloropropoxy)-3-ethylbenzoate has a molecular weight of 260.69 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-(3-chloropropoxy)-3-ethylbenzoate is sourced from PubChem (CID 174466899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).