ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate

C10H7F5O2 — CID 18792115

IUPACethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-17-9(16)7-5(10(13,14)15)3-4-6(11)8(7)12/h3-4H,2H2,1H3
InChIKeyGRZGFLHIMGVLDF-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.16
Rot. Bonds2

About ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate

ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate (PubChem CID 18792115) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
PubChem CID18792115
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Nameethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-17-9(16)7-5(10(13,14)15)3-4-6(11)8(7)12/h3-4H,2H2,1H3
InChIKeyGRZGFLHIMGVLDF-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate (CID 18792115) is ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(C(F)(F)F)ccc(F)c1F.
What is the InChIKey of ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate?
The InChIKey is GRZGFLHIMGVLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-2-17-9(16)7-5(10(13,14)15)3-4-6(11)8(7)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate?
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate has a molecular weight of 254.15 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 18792115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).