ethyl 3-chloro-5-fluoro-4-propylbenzoate

C12H14ClFO2 — CID 91082241

IUPACethyl 3-chloro-5-fluoro-4-propylbenzoate
SMILESCCCc1c(F)cc(C(=O)OCC)cc1Cl
InChIInChI=1S/C12H14ClFO2/c1-3-5-9-10(13)6-8(7-11(9)14)12(15)16-4-2/h6-7H,3-5H2,1-2H3
InChIKeyATENEBPTUNUBHE-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.61
Rot. Bonds4

About ethyl 3-chloro-5-fluoro-4-propylbenzoate

ethyl 3-chloro-5-fluoro-4-propylbenzoate (PubChem CID 91082241) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is ethyl 3-chloro-5-fluoro-4-propylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-fluoro-4-propylbenzoate
PubChem CID91082241
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Nameethyl 3-chloro-5-fluoro-4-propylbenzoate
SMILESCCCc1c(F)cc(C(=O)OCC)cc1Cl
InChIInChI=1S/C12H14ClFO2/c1-3-5-9-10(13)6-8(7-11(9)14)12(15)16-4-2/h6-7H,3-5H2,1-2H3
InChIKeyATENEBPTUNUBHE-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-fluoro-4-propylbenzoate?
The IUPAC name of ethyl 3-chloro-5-fluoro-4-propylbenzoate (CID 91082241) is ethyl 3-chloro-5-fluoro-4-propylbenzoate.
What is the SMILES notation for ethyl 3-chloro-5-fluoro-4-propylbenzoate?
The canonical SMILES for ethyl 3-chloro-5-fluoro-4-propylbenzoate is CCCc1c(F)cc(C(=O)OCC)cc1Cl.
What is the InChIKey of ethyl 3-chloro-5-fluoro-4-propylbenzoate?
The InChIKey is ATENEBPTUNUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-3-5-9-10(13)6-8(7-11(9)14)12(15)16-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-fluoro-4-propylbenzoate?
ethyl 3-chloro-5-fluoro-4-propylbenzoate has a molecular weight of 244.69 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-fluoro-4-propylbenzoate is sourced from PubChem (CID 91082241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).