methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate

C11H10F4O2 — CID 59382635

IUPACmethyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCc1cc(C(F)(F)F)cc(C(=O)OC)c1F
InChIInChI=1S/C11H10F4O2/c1-3-6-4-7(11(13,14)15)5-8(9(6)12)10(16)17-2/h4-5H,3H2,1-2H3
InChIKeyLLAJOIHMTONSHB-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.19
Rot. Bonds2

About methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate

methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 59382635) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID59382635
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Namemethyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCc1cc(C(F)(F)F)cc(C(=O)OC)c1F
InChIInChI=1S/C11H10F4O2/c1-3-6-4-7(11(13,14)15)5-8(9(6)12)10(16)17-2/h4-5H,3H2,1-2H3
InChIKeyLLAJOIHMTONSHB-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
methyl 3-ethyl-2-fluoro-5-formylbenzoate
CID 164894561
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
CID 134645924
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
1-[3-ethyl-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131276925
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
CID 56777020
2-[2,6-diethyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66707586
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
methyl 2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133104062

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate (CID 59382635) is methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate is CCc1cc(C(F)(F)F)cc(C(=O)OC)c1F.
What is the InChIKey of methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is LLAJOIHMTONSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-3-6-4-7(11(13,14)15)5-8(9(6)12)10(16)17-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate?
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 250.19 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 59382635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).