3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine

C12H15BrFN5 — CID 44540806

IUPAC3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine
SMILESCN(C)CCC(c1ccc(F)c(Br)c1)n1ncnn1
InChIInChI=1S/C12H15BrFN5/c1-18(2)6-5-12(19-16-8-15-17-19)9-3-4-11(14)10(13)7-9/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyOZJHSDBJMZFPHE-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.12
Rot. Bonds5

About 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine

3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine (PubChem CID 44540806) has the molecular formula C12H15BrFN5 and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine
PubChem CID44540806
Molecular FormulaC12H15BrFN5
Molecular Weight328.19 g/mol
Exact Mass327.05
IUPAC Name3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine
SMILESCN(C)CCC(c1ccc(F)c(Br)c1)n1ncnn1
InChIInChI=1S/C12H15BrFN5/c1-18(2)6-5-12(19-16-8-15-17-19)9-3-4-11(14)10(13)7-9/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyOZJHSDBJMZFPHE-UHFFFAOYSA-N
XLogP2.12
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine (CID 44540806) is 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine is CN(C)CCC(c1ccc(F)c(Br)c1)n1ncnn1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine?
The InChIKey is OZJHSDBJMZFPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN5/c1-18(2)6-5-12(19-16-8-15-17-19)9-3-4-11(14)10(13)7-9/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine?
3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine is sourced from PubChem (CID 44540806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).