4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid

C19H13F3O3 — CID 66939291

IUPAC4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C19H13F3O3/c20-19(21,22)15-3-1-2-14(11-15)17-9-8-16(25-17)10-12-4-6-13(7-5-12)18(23)24/h1-9,11H,10H2,(H,23,24)
InChIKeyBWFWYLUCELLFNT-UHFFFAOYSA-N
MW346.30 g/mol
LogP5.25
Rot. Bonds4

About 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid

4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid (PubChem CID 66939291) has the molecular formula C19H13F3O3 and a molecular weight of 346.30 g/mol. Its IUPAC name is 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
PubChem CID66939291
Molecular FormulaC19H13F3O3
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C19H13F3O3/c20-19(21,22)15-3-1-2-14(11-15)17-9-8-16(25-17)10-12-4-6-13(7-5-12)18(23)24/h1-9,11H,10H2,(H,23,24)
InChIKeyBWFWYLUCELLFNT-UHFFFAOYSA-N
XLogP5.25
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
4-[[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methyl]benzoic acid
CID 141377215
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 6287121
5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 960607
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-amine
CID 63086320
N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 31150878
N'-(3,3-dimethylbutanoyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 86888462
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
N-[4-(dimethylcarbamoyl)phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 29428114

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid (CID 66939291) is 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid?
The InChIKey is BWFWYLUCELLFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3/c20-19(21,22)15-3-1-2-14(11-15)17-9-8-16(25-17)10-12-4-6-13(7-5-12)18(23)24/h1-9,11H,10H2,(H,23,24).
What are the key properties of 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid?
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid has a molecular weight of 346.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 66939291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).