2,5-bis(2,2,2-trifluoroethyl)benzoic acid

C11H8F6O2 — CID 87232207

IUPAC2,5-bis(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1cc(CC(F)(F)F)ccc1CC(F)(F)F
InChIInChI=1S/C11H8F6O2/c12-10(13,14)4-6-1-2-7(5-11(15,16)17)8(3-6)9(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyWPKJARMUDUCBMY-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.59
Rot. Bonds3

About 2,5-bis(2,2,2-trifluoroethyl)benzoic acid

2,5-bis(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 87232207) has the molecular formula C11H8F6O2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2,5-bis(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name2,5-bis(2,2,2-trifluoroethyl)benzoic acid
PubChem CID87232207
Molecular FormulaC11H8F6O2
Molecular Weight286.17 g/mol
Exact Mass286.04
IUPAC Name2,5-bis(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1cc(CC(F)(F)F)ccc1CC(F)(F)F
InChIInChI=1S/C11H8F6O2/c12-10(13,14)4-6-1-2-7(5-11(15,16)17)8(3-6)9(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyWPKJARMUDUCBMY-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-hydroxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 91883399
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
CID 115050580
4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
CID 175262025
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083
2,5-dipropylbenzoic acid
CID 139904729
2-[3-iodo-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883200
1-[2-amino-5-(2,2,2-trifluoroethyl)phenyl]ethanone
CID 137434412
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 2,5-bis(2,2,2-trifluoroethyl)benzoic acid (CID 87232207) is 2,5-bis(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 2,5-bis(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 2,5-bis(2,2,2-trifluoroethyl)benzoic acid is O=C(O)c1cc(CC(F)(F)F)ccc1CC(F)(F)F.
What is the InChIKey of 2,5-bis(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is WPKJARMUDUCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2/c12-10(13,14)4-6-1-2-7(5-11(15,16)17)8(3-6)9(18)19/h1-3H,4-5H2,(H,18,19).
What are the key properties of 2,5-bis(2,2,2-trifluoroethyl)benzoic acid?
2,5-bis(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 87232207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).