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

C9H7F3O2 — CID 14087914

IUPAC3-(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C9H7F3O2/c10-9(11,12)5-6-2-1-3-7(4-6)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyGFYNRGCRLGAFLC-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.49
Rot. Bonds2

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

3-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 14087914) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID14087914
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name3-(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C9H7F3O2/c10-9(11,12)5-6-2-1-3-7(4-6)8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyGFYNRGCRLGAFLC-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 117333697
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-ethylbenzoic acid;propane
CID 177324794
3-(2-fluoropropyl)benzoic acid
CID 84658380
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate
CID 174613871
N-(3-amino-2-hydroxy-3-oxopropyl)-3-(2,2,2-trifluoroethyl)benzamide
CID 166316232
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
CID 175726263
CID 175726263
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethyl)benzoic acid (CID 14087914) is 3-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)benzoic acid is O=C(O)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is GFYNRGCRLGAFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c10-9(11,12)5-6-2-1-3-7(4-6)8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 3-(2,2,2-trifluoroethyl)benzoic acid?
3-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 204.15 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 14087914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).