CID 71414612

C16H19BrNSn — CID 71414612

IUPAC—
SMILESCN(C)c1ccccc1C[Sn](CBr)c1ccccc1
InChIInChI=1S/C9H12N.C6H5.CH2Br.Sn/c1-8-6-4-5-7-9(8)10(2)3;1-2-4-6-5-3-1;1-2;/h4-7H,1H2,2-3H3;1-5H;1H2;
InChIKeyRNWIGNHVOQEHMV-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.17
Rot. Bonds5

About CID 71414612

CID 71414612 (PubChem CID 71414612) has the molecular formula C16H19BrNSn and a molecular weight of 423.95 g/mol.

Molecular Properties

Compound NameCID 71414612
PubChem CID71414612
Molecular FormulaC16H19BrNSn
Molecular Weight423.95 g/mol
Exact Mass423.97
IUPAC Name—
SMILESCN(C)c1ccccc1C[Sn](CBr)c1ccccc1
InChIInChI=1S/C9H12N.C6H5.CH2Br.Sn/c1-8-6-4-5-7-9(8)10(2)3;1-2-4-6-5-3-1;1-2;/h4-7H,1H2,2-3H3;1-5H;1H2;
InChIKeyRNWIGNHVOQEHMV-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71414612?
The IUPAC name of CID 71414612 (CID 71414612) is not available.
What is the SMILES notation for CID 71414612?
The canonical SMILES for CID 71414612 is CN(C)c1ccccc1C[Sn](CBr)c1ccccc1.
What is the InChIKey of CID 71414612?
The InChIKey is RNWIGNHVOQEHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N.C6H5.CH2Br.Sn/c1-8-6-4-5-7-9(8)10(2)3;1-2-4-6-5-3-1;1-2;/h4-7H,1H2,2-3H3;1-5H;1H2;.
What are the key properties of CID 71414612?
CID 71414612 has a molecular weight of 423.95 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71414612 is sourced from PubChem (CID 71414612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).