6-ethyl-2,3-bis(trifluoromethyl)benzoic acid

C11H8F6O2 — CID 119018149

IUPAC6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
SMILESCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H8F6O2/c1-2-5-3-4-6(10(12,13)14)8(11(15,16)17)7(5)9(18)19/h3-4H,2H2,1H3,(H,18,19)
InChIKeyBORNUFHRTCSGGY-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.98
Rot. Bonds2

About 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid

6-ethyl-2,3-bis(trifluoromethyl)benzoic acid (PubChem CID 119018149) has the molecular formula C11H8F6O2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
PubChem CID119018149
Molecular FormulaC11H8F6O2
Molecular Weight286.17 g/mol
Exact Mass286.04
IUPAC Name6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
SMILESCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H8F6O2/c1-2-5-3-4-6(10(12,13)14)8(11(15,16)17)7(5)9(18)19/h3-4H,2H2,1H3,(H,18,19)
InChIKeyBORNUFHRTCSGGY-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[6-ethyl-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118997873
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
CID 135742843
6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
CID 135742790
methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
CID 134614131
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
6-methyl-2,3-bis(trifluoromethyl)benzoyl chloride
CID 118849301
[4-ethyl-2,3-bis(trifluoromethyl)phenyl]methanol
CID 134638791
2-carboxy-3,6-diethylphenolate
CID 54694709
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552
5,6-bis(trifluoromethyl)-9H-xanthene-1,2,3,4-tetracarboxylic acid
CID 166072354
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid (CID 119018149) is 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid is CCc1ccc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid?
The InChIKey is BORNUFHRTCSGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2/c1-2-5-3-4-6(10(12,13)14)8(11(15,16)17)7(5)9(18)19/h3-4H,2H2,1H3,(H,18,19).
What are the key properties of 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid?
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 119018149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).