1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid

C13H12F2N4O2 — CID 81157470

IUPAC1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2Cc2cccc(F)c2F)CCC1
InChIInChI=1S/C13H12F2N4O2/c14-9-4-1-3-8(11(9)15)7-10-16-17-18-19(10)13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21)
InChIKeyFSIKCVWDDLAVGZ-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.51
Rot. Bonds4

About 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81157470) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81157470
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2Cc2cccc(F)c2F)CCC1
InChIInChI=1S/C13H12F2N4O2/c14-9-4-1-3-8(11(9)15)7-10-16-17-18-19(10)13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21)
InChIKeyFSIKCVWDDLAVGZ-UHFFFAOYSA-N
XLogP1.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81157470) is 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2Cc2cccc(F)c2F)CCC1.
What is the InChIKey of 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is FSIKCVWDDLAVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c14-9-4-1-3-8(11(9)15)7-10-16-17-18-19(10)13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21).
What are the key properties of 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,3-difluorophenyl)methyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).