ethyl 3-fluoro-4-(trifluoromethyl)benzoate

C10H8F4O2 — CID 46311389

IUPACethyl 3-fluoro-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C10H8F4O2/c1-2-16-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5H,2H2,1H3
InChIKeyZFZLIWMILLNIBO-UHFFFAOYSA-N
MW236.16 g/mol
LogP3.02
Rot. Bonds2

About ethyl 3-fluoro-4-(trifluoromethyl)benzoate

ethyl 3-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 46311389) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is ethyl 3-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-(trifluoromethyl)benzoate
PubChem CID46311389
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Nameethyl 3-fluoro-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C10H8F4O2/c1-2-16-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5H,2H2,1H3
InChIKeyZFZLIWMILLNIBO-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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Related Compounds

ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
CID 166609325
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
2-ethylsulfanyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107288150
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-fluoro-4-(trifluoromethyl)benzoate (CID 46311389) is ethyl 3-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-fluoro-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is ZFZLIWMILLNIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-16-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-4-(trifluoromethyl)benzoate?
ethyl 3-fluoro-4-(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 3-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).