methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate

C9H7FN4O2 — CID 67050000

IUPACmethyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn[nH]n2)cc1F
InChIInChI=1S/C9H7FN4O2/c1-16-9(15)6-3-2-5(4-7(6)10)8-11-13-14-12-8/h2-4H,1H3,(H,11,12,13,14)
InChIKeyXGEMIWWTBRAAMV-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate

methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate (PubChem CID 67050000) has the molecular formula C9H7FN4O2 and a molecular weight of 222.18 g/mol. Its IUPAC name is methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate
PubChem CID67050000
Molecular FormulaC9H7FN4O2
Molecular Weight222.18 g/mol
Exact Mass222.06
IUPAC Namemethyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn[nH]n2)cc1F
InChIInChI=1S/C9H7FN4O2/c1-16-9(15)6-3-2-5(4-7(6)10)8-11-13-14-12-8/h2-4H,1H3,(H,11,12,13,14)
InChIKeyXGEMIWWTBRAAMV-UHFFFAOYSA-N
XLogP0.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-Tetrazol-5-yl)benzoic acid
CID 323168
4-(2-Methyl-2H-tetrazol-5-yl)benzoic acid
CID 333944
4-phenyl-3-[4-(2H-tetrazol-5-yl)phenyl]-2H-furan-5-one
CID 16007065
methyl 3-(2H-1,2,3,4-tetrazol-5-yl)benzoate
CID 10536170
methyl 4-(2H-1,2,3,4-tetrazol-5-yl)benzoate
CID 23541002
2-fluoro-4-(1H-tetrazol-5-yl)benzoic acid
CID 67050019
Methyl 3-sulfamoyl-4-(2H-tetrazol-5-yl)benzoate
CID 118257114
ethyl 4-(1H-1,2,3,4-tetrazol-5-yl)benzoate
CID 15007241
Benzyl 4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate
CID 1006916
(2-Fluorophenyl)methyl 4-(2-benzyltetrazol-5-yl)benzoate
CID 1006919
tert-butyl 4-(1H-1,2,3,4-tetrazol-5-yl)benzoate
CID 80156470
isopropyl 3-(2H-tetrazol-5-yl)benzoate
CID 7130725

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate (CID 67050000) is methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate is COC(=O)c1ccc(-c2nn[nH]n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is XGEMIWWTBRAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O2/c1-16-9(15)6-3-2-5(4-7(6)10)8-11-13-14-12-8/h2-4H,1H3,(H,11,12,13,14).
What are the key properties of methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate?
methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 222.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 67050000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).