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

C13H6F6O3 — CID 960607

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H6F6O3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-1-2-10(22-9)11(20)21/h1-5H,(H,20,21)
InChIKeyUUEDYKYUEHYLDJ-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.68
Rot. Bonds2

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

5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid (PubChem CID 960607) has the molecular formula C13H6F6O3 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
PubChem CID960607
Molecular FormulaC13H6F6O3
Molecular Weight324.18 g/mol
Exact Mass324.02
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H6F6O3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-1-2-10(22-9)11(20)21/h1-5H,(H,20,21)
InChIKeyUUEDYKYUEHYLDJ-UHFFFAOYSA-N
XLogP4.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-ethyl-5-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 67111138
N-[3,5-bis(trifluoromethyl)phenyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 3966272
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291
5-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]furan-2-carboxylic acid
CID 118346708
5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 50882489
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
CID 66257827
5-(3-carboxy-4-hydroxyphenyl)furan-2-carboxylic acid
CID 57339526
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid
CID 58985443
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid (CID 960607) is 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The InChIKey is UUEDYKYUEHYLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6O3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-1-2-10(22-9)11(20)21/h1-5H,(H,20,21).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid?
5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 960607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).