N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine

C11H13BrFN5 — CID 55109006

IUPACN-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFN5/c1-2-5-14-7-11-15-16-17-18(11)10-6-8(12)3-4-9(10)13/h3-4,6,14H,2,5,7H2,1H3
InChIKeyCQIUGWLOFIJGHJ-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.06
Rot. Bonds5

About N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine

N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 55109006) has the molecular formula C11H13BrFN5 and a molecular weight of 314.16 g/mol. Its IUPAC name is N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID55109006
Molecular FormulaC11H13BrFN5
Molecular Weight314.16 g/mol
Exact Mass313.03
IUPAC NameN-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFN5/c1-2-5-14-7-11-15-16-17-18(11)10-6-8(12)3-4-9(10)13/h3-4,6,14H,2,5,7H2,1H3
InChIKeyCQIUGWLOFIJGHJ-UHFFFAOYSA-N
XLogP2.06
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine (CID 55109006) is N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1-c1cc(Br)ccc1F.
What is the InChIKey of N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is CQIUGWLOFIJGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN5/c1-2-5-14-7-11-15-16-17-18(11)10-6-8(12)3-4-9(10)13/h3-4,6,14H,2,5,7H2,1H3.
What are the key properties of N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 314.16 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromo-2-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 55109006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).