CID 174116934

C12H16BF2N — CID 174116934

IUPAC—
SMILES[B]C(F)(F)c1ccc(C(C)(C)CCC)cn1
InChIInChI=1S/C12H16BF2N/c1-4-7-11(2,3)9-5-6-10(16-8-9)12(13,14)15/h5-6,8H,4,7H2,1-3H3
InChIKeyVWHKNIWHQUXXIP-UHFFFAOYSA-N
MW223.07 g/mol
LogP3.38
Rot. Bonds4

About CID 174116934

CID 174116934 (PubChem CID 174116934) has the molecular formula C12H16BF2N and a molecular weight of 223.07 g/mol.

Molecular Properties

Compound NameCID 174116934
PubChem CID174116934
Molecular FormulaC12H16BF2N
Molecular Weight223.07 g/mol
Exact Mass223.13
IUPAC Name—
SMILES[B]C(F)(F)c1ccc(C(C)(C)CCC)cn1
InChIInChI=1S/C12H16BF2N/c1-4-7-11(2,3)9-5-6-10(16-8-9)12(13,14)15/h5-6,8H,4,7H2,1-3H3
InChIKeyVWHKNIWHQUXXIP-UHFFFAOYSA-N
XLogP3.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 53.38
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 174116934?
The IUPAC name of CID 174116934 (CID 174116934) is not available.
What is the SMILES notation for CID 174116934?
The canonical SMILES for CID 174116934 is [B]C(F)(F)c1ccc(C(C)(C)CCC)cn1.
What is the InChIKey of CID 174116934?
The InChIKey is VWHKNIWHQUXXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF2N/c1-4-7-11(2,3)9-5-6-10(16-8-9)12(13,14)15/h5-6,8H,4,7H2,1-3H3.
What are the key properties of CID 174116934?
CID 174116934 has a molecular weight of 223.07 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116934 is sourced from PubChem (CID 174116934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).