CID 123908254

C12H17BCl2N — CID 123908254

IUPAC—
SMILESCC(C)N([B]c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C12H17BCl2N/c1-8(2)16(9(3)4)13-10-5-6-11(14)12(15)7-10/h5-9H,1-4H3
InChIKeyWAZNXEAKCGDMAQ-UHFFFAOYSA-N
MW256.99 g/mol
LogP3.36
Rot. Bonds4

About CID 123908254

CID 123908254 (PubChem CID 123908254) has the molecular formula C12H17BCl2N and a molecular weight of 256.99 g/mol.

Molecular Properties

Compound NameCID 123908254
PubChem CID123908254
Molecular FormulaC12H17BCl2N
Molecular Weight256.99 g/mol
Exact Mass256.08
IUPAC Name—
SMILESCC(C)N([B]c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C12H17BCl2N/c1-8(2)16(9(3)4)13-10-5-6-11(14)12(15)7-10/h5-9H,1-4H3
InChIKeyWAZNXEAKCGDMAQ-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.99
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123908254?
The IUPAC name of CID 123908254 (CID 123908254) is not available.
What is the SMILES notation for CID 123908254?
The canonical SMILES for CID 123908254 is CC(C)N([B]c1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of CID 123908254?
The InChIKey is WAZNXEAKCGDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BCl2N/c1-8(2)16(9(3)4)13-10-5-6-11(14)12(15)7-10/h5-9H,1-4H3.
What are the key properties of CID 123908254?
CID 123908254 has a molecular weight of 256.99 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123908254 is sourced from PubChem (CID 123908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).