5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole

C13H12F3N5O2 — CID 171656278

IUPAC5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole
SMILESCc1ccc(-c2nnn(C3CC(C(F)(F)F)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O2/c1-7-2-3-8(4-11(7)21(22)23)12-17-19-20(18-12)10-5-9(6-10)13(14,15)16/h2-4,9-10H,5-6H2,1H3
InChIKeyCUMPWTMIEICGBK-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.07
Rot. Bonds3

About 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole

5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole (PubChem CID 171656278) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole.

Molecular Properties

Compound Name5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole
PubChem CID171656278
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole
SMILESCc1ccc(-c2nnn(C3CC(C(F)(F)F)C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N5O2/c1-7-2-3-8(4-11(7)21(22)23)12-17-19-20(18-12)10-5-9(6-10)13(14,15)16/h2-4,9-10H,5-6H2,1H3
InChIKeyCUMPWTMIEICGBK-UHFFFAOYSA-N
XLogP3.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole?
The IUPAC name of 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole (CID 171656278) is 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole.
What is the SMILES notation for 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole?
The canonical SMILES for 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole is Cc1ccc(-c2nnn(C3CC(C(F)(F)F)C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole?
The InChIKey is CUMPWTMIEICGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-7-2-3-8(4-11(7)21(22)23)12-17-19-20(18-12)10-5-9(6-10)13(14,15)16/h2-4,9-10H,5-6H2,1H3.
What are the key properties of 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole?
5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole has a molecular weight of 327.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)cyclobutyl]tetrazole is sourced from PubChem (CID 171656278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).