ethyl 2-fluoro-5-(trifluoromethyl)benzoate

C10H8F4O2 — CID 46311387

IUPACethyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H8F4O2/c1-2-16-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,2H2,1H3
InChIKeyUPCKWFBEEKNVIC-UHFFFAOYSA-N
MW236.16 g/mol
LogP3.02
Rot. Bonds2

About ethyl 2-fluoro-5-(trifluoromethyl)benzoate

ethyl 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 46311387) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is ethyl 2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID46311387
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Nameethyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H8F4O2/c1-2-16-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,2H2,1H3
InChIKeyUPCKWFBEEKNVIC-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-fluoro-5-(trifluoromethyl)benzoate (CID 46311387) is ethyl 2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-fluoro-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is UPCKWFBEEKNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-16-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-5-(trifluoromethyl)benzoate?
ethyl 2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 236.16 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).