N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine

C11H13FN6O2 — CID 62735419

IUPACN-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnnn1-c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN6O2/c1-7(2)13-6-11-14-15-16-17(11)8-3-4-9(12)10(5-8)18(19)20/h3-5,7,13H,6H2,1-2H3
InChIKeyTWMMIFNCQPLUFW-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.21
Rot. Bonds5

About N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine

N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine (PubChem CID 62735419) has the molecular formula C11H13FN6O2 and a molecular weight of 280.26 g/mol. Its IUPAC name is N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
PubChem CID62735419
Molecular FormulaC11H13FN6O2
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC NameN-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnnn1-c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN6O2/c1-7(2)13-6-11-14-15-16-17(11)8-3-4-9(12)10(5-8)18(19)20/h3-5,7,13H,6H2,1-2H3
InChIKeyTWMMIFNCQPLUFW-UHFFFAOYSA-N
XLogP1.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine (CID 62735419) is N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine is CC(C)NCc1nnnn1-c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
The InChIKey is TWMMIFNCQPLUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN6O2/c1-7(2)13-6-11-14-15-16-17(11)8-3-4-9(12)10(5-8)18(19)20/h3-5,7,13H,6H2,1-2H3.
What are the key properties of N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine?
N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine has a molecular weight of 280.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 62735419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).