[4-(2-chlorophenyl)-3-fluorobutyl] acetate

C12H14ClFO2 — CID 154714444

IUPAC[4-(2-chlorophenyl)-3-fluorobutyl] acetate
SMILESCC(=O)OCCC(F)Cc1ccccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-9(15)16-7-6-11(14)8-10-4-2-3-5-12(10)13/h2-5,11H,6-8H2,1H3
InChIKeyKUTFDHMAQKYQFG-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.17
Rot. Bonds5

About [4-(2-chlorophenyl)-3-fluorobutyl] acetate

[4-(2-chlorophenyl)-3-fluorobutyl] acetate (PubChem CID 154714444) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-3-fluorobutyl] acetate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-3-fluorobutyl] acetate
PubChem CID154714444
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name[4-(2-chlorophenyl)-3-fluorobutyl] acetate
SMILESCC(=O)OCCC(F)Cc1ccccc1Cl
InChIInChI=1S/C12H14ClFO2/c1-9(15)16-7-6-11(14)8-10-4-2-3-5-12(10)13/h2-5,11H,6-8H2,1H3
InChIKeyKUTFDHMAQKYQFG-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-3-fluorobutyl] acetate?
The IUPAC name of [4-(2-chlorophenyl)-3-fluorobutyl] acetate (CID 154714444) is [4-(2-chlorophenyl)-3-fluorobutyl] acetate.
What is the SMILES notation for [4-(2-chlorophenyl)-3-fluorobutyl] acetate?
The canonical SMILES for [4-(2-chlorophenyl)-3-fluorobutyl] acetate is CC(=O)OCCC(F)Cc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)-3-fluorobutyl] acetate?
The InChIKey is KUTFDHMAQKYQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-9(15)16-7-6-11(14)8-10-4-2-3-5-12(10)13/h2-5,11H,6-8H2,1H3.
What are the key properties of [4-(2-chlorophenyl)-3-fluorobutyl] acetate?
[4-(2-chlorophenyl)-3-fluorobutyl] acetate has a molecular weight of 244.69 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-3-fluorobutyl] acetate is sourced from PubChem (CID 154714444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).