5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole

C8H6FN5O2 — CID 122550337

IUPAC5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole
SMILESO=[N+]([O-])c1cc(CF)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C8H6FN5O2/c9-4-5-1-6(8-10-12-13-11-8)3-7(2-5)14(15)16/h1-3H,4H2,(H,10,11,12,13)
InChIKeyAZQBIEYTZZXNBP-UHFFFAOYSA-N
MW223.17 g/mol
LogP1.24
Rot. Bonds3

About 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole

5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole (PubChem CID 122550337) has the molecular formula C8H6FN5O2 and a molecular weight of 223.17 g/mol. Its IUPAC name is 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole
PubChem CID122550337
Molecular FormulaC8H6FN5O2
Molecular Weight223.17 g/mol
Exact Mass223.05
IUPAC Name5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole
SMILESO=[N+]([O-])c1cc(CF)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C8H6FN5O2/c9-4-5-1-6(8-10-12-13-11-8)3-7(2-5)14(15)16/h1-3H,4H2,(H,10,11,12,13)
InChIKeyAZQBIEYTZZXNBP-UHFFFAOYSA-N
XLogP1.24
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride
CID 159494593
2-methoxy-4-nitro-6-(2H-tetrazol-5-yl)phenol
CID 3485343
9-[(3-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)carbazole
CID 57457101
5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
CID 138696722
5-nitro-2-(2H-tetrazol-5-yl)aniline
CID 170915363
bis(3-(2H-tetrazol-5-yl)pyridin-1-ium) dinitrate
CID 139076802
3-nitro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17163937
5-(3,4-difluorophenyl)-2H-tetrazole
CID 43658630
N,N-dibenzyl-4-nitro-6-[2-(2H-tetrazol-5-yl)phenyl]pyridin-2-amine
CID 146310760
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 78954200
1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
CID 82365231

Frequently Asked Questions

What is the IUPAC name of 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole?
The IUPAC name of 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole (CID 122550337) is 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole is O=[N+]([O-])c1cc(CF)cc(-c2nn[nH]n2)c1.
What is the InChIKey of 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole?
The InChIKey is AZQBIEYTZZXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN5O2/c9-4-5-1-6(8-10-12-13-11-8)3-7(2-5)14(15)16/h1-3H,4H2,(H,10,11,12,13).
What are the key properties of 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole?
5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole has a molecular weight of 223.17 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(fluoromethyl)-5-nitrophenyl]-2H-tetrazole is sourced from PubChem (CID 122550337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).