5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid

C13H9F3O3 — CID 90399964

IUPAC5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)9-3-1-2-8(6-9)7-10-4-5-11(19-10)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyWMTBDTNJWRFYPX-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.59
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid

5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid (PubChem CID 90399964) has the molecular formula C13H9F3O3 and a molecular weight of 270.21 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
PubChem CID90399964
Molecular FormulaC13H9F3O3
Molecular Weight270.21 g/mol
Exact Mass270.05
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)9-3-1-2-8(6-9)7-10-4-5-11(19-10)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyWMTBDTNJWRFYPX-UHFFFAOYSA-N
XLogP3.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291
5-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 146135039
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 116699158
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
6-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 70280706
2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 45140788
5-(pyrrolidin-1-ylmethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 131896298
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid (CID 90399964) is 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid?
The InChIKey is WMTBDTNJWRFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3/c14-13(15,16)9-3-1-2-8(6-9)7-10-4-5-11(19-10)12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 90399964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).