5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid

C12H7F2N3O3 — CID 82146590

IUPAC5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nnc3cc(F)c(F)cc32)o1
InChIInChI=1S/C12H7F2N3O3/c13-7-3-9-10(4-8(7)14)17(16-15-9)5-6-1-2-11(20-6)12(18)19/h1-4H,5H2,(H,18,19)
InChIKeyQWJQIXXHFROWCT-UHFFFAOYSA-N
MW279.20 g/mol
LogP2.05
Rot. Bonds3

About 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid

5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 82146590) has the molecular formula C12H7F2N3O3 and a molecular weight of 279.20 g/mol. Its IUPAC name is 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID82146590
Molecular FormulaC12H7F2N3O3
Molecular Weight279.20 g/mol
Exact Mass279.05
IUPAC Name5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nnc3cc(F)c(F)cc32)o1
InChIInChI=1S/C12H7F2N3O3/c13-7-3-9-10(4-8(7)14)17(16-15-9)5-6-1-2-11(20-6)12(18)19/h1-4H,5H2,(H,18,19)
InChIKeyQWJQIXXHFROWCT-UHFFFAOYSA-N
XLogP2.05
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid (CID 82146590) is 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2nnc3cc(F)c(F)cc32)o1.
What is the InChIKey of 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is QWJQIXXHFROWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3O3/c13-7-3-9-10(4-8(7)14)17(16-15-9)5-6-1-2-11(20-6)12(18)19/h1-4H,5H2,(H,18,19).
What are the key properties of 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid?
5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 279.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82146590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).