3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid

C13H8F4O4 — CID 103288809

IUPAC3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(COc2c(F)c(F)cc(F)c2F)oc1C(=O)O
InChIInChI=1S/C13H8F4O4/c1-5-2-6(21-11(5)13(18)19)4-20-12-9(16)7(14)3-8(15)10(12)17/h2-3H,4H2,1H3,(H,18,19)
InChIKeyCGZJMHPUDJEHIQ-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.42
Rot. Bonds4

About 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid

3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 103288809) has the molecular formula C13H8F4O4 and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
PubChem CID103288809
Molecular FormulaC13H8F4O4
Molecular Weight304.19 g/mol
Exact Mass304.04
IUPAC Name3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(COc2c(F)c(F)cc(F)c2F)oc1C(=O)O
InChIInChI=1S/C13H8F4O4/c1-5-2-6(21-11(5)13(18)19)4-20-12-9(16)7(14)3-8(15)10(12)17/h2-3H,4H2,1H3,(H,18,19)
InChIKeyCGZJMHPUDJEHIQ-UHFFFAOYSA-N
XLogP3.42
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 62785010
5-[(4-bromo-2-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620804
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620729
3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
CID 43620802
5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-3-carboxylic acid
CID 103288827
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
5-[(2,4-dibromophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620837
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 61398917
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid
CID 106446601

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid (CID 103288809) is 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid is Cc1cc(COc2c(F)c(F)cc(F)c2F)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is CGZJMHPUDJEHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O4/c1-5-2-6(21-11(5)13(18)19)4-20-12-9(16)7(14)3-8(15)10(12)17/h2-3H,4H2,1H3,(H,18,19).
What are the key properties of 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid?
3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 304.19 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103288809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).