CID 146915606

C6H12BClFNO — CID 146915606

IUPAC—
SMILES[B]CC(C)NCC(F)(Cl)CO
InChIInChI=1S/C6H12BClFNO/c1-5(2-7)10-3-6(8,9)4-11/h5,10-11H,2-4H2,1H3
InChIKeyROZWDZDIYWCEHM-UHFFFAOYSA-N
MW179.43 g/mol
LogP0.45
Rot. Bonds5

About CID 146915606

CID 146915606 (PubChem CID 146915606) has the molecular formula C6H12BClFNO and a molecular weight of 179.43 g/mol.

Molecular Properties

Compound NameCID 146915606
PubChem CID146915606
Molecular FormulaC6H12BClFNO
Molecular Weight179.43 g/mol
Exact Mass179.07
IUPAC Name—
SMILES[B]CC(C)NCC(F)(Cl)CO
InChIInChI=1S/C6H12BClFNO/c1-5(2-7)10-3-6(8,9)4-11/h5,10-11H,2-4H2,1H3
InChIKeyROZWDZDIYWCEHM-UHFFFAOYSA-N
XLogP0.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.43
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 146915606?
The IUPAC name of CID 146915606 (CID 146915606) is not available.
What is the SMILES notation for CID 146915606?
The canonical SMILES for CID 146915606 is [B]CC(C)NCC(F)(Cl)CO.
What is the InChIKey of CID 146915606?
The InChIKey is ROZWDZDIYWCEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BClFNO/c1-5(2-7)10-3-6(8,9)4-11/h5,10-11H,2-4H2,1H3.
What are the key properties of CID 146915606?
CID 146915606 has a molecular weight of 179.43 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146915606 is sourced from PubChem (CID 146915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).