3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid

C10H9F3O2 — CID 91883693

IUPAC3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-6-4-7(9(14)15)2-3-8(6)5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyYFJXFFLFWGVOAD-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.80
Rot. Bonds2

About 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid

3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 91883693) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID91883693
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-6-4-7(9(14)15)2-3-8(6)5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyYFJXFFLFWGVOAD-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid
CID 174537633
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 69484770

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid (CID 91883693) is 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid is Cc1cc(C(=O)O)ccc1CC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is YFJXFFLFWGVOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-6-4-7(9(14)15)2-3-8(6)5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid?
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 218.17 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 91883693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).