CID 174141231

C12H13B2F3 — CID 174141231

IUPAC—
SMILES[B]C([B])(c1ccc(C)cc1)C(C)(C)C(F)(F)F
InChIInChI=1S/C12H13B2F3/c1-8-4-6-9(7-5-8)11(13,14)10(2,3)12(15,16)17/h4-7H,1-3H3
InChIKeyAPJWDNCGGZXUTN-UHFFFAOYSA-N
MW235.85 g/mol
LogP3.07
Rot. Bonds2

About CID 174141231

CID 174141231 (PubChem CID 174141231) has the molecular formula C12H13B2F3 and a molecular weight of 235.85 g/mol.

Molecular Properties

Compound NameCID 174141231
PubChem CID174141231
Molecular FormulaC12H13B2F3
Molecular Weight235.85 g/mol
Exact Mass236.12
IUPAC Name—
SMILES[B]C([B])(c1ccc(C)cc1)C(C)(C)C(F)(F)F
InChIInChI=1S/C12H13B2F3/c1-8-4-6-9(7-5-8)11(13,14)10(2,3)12(15,16)17/h4-7H,1-3H3
InChIKeyAPJWDNCGGZXUTN-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.85
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 174141231?
The IUPAC name of CID 174141231 (CID 174141231) is not available.
What is the SMILES notation for CID 174141231?
The canonical SMILES for CID 174141231 is [B]C([B])(c1ccc(C)cc1)C(C)(C)C(F)(F)F.
What is the InChIKey of CID 174141231?
The InChIKey is APJWDNCGGZXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B2F3/c1-8-4-6-9(7-5-8)11(13,14)10(2,3)12(15,16)17/h4-7H,1-3H3.
What are the key properties of CID 174141231?
CID 174141231 has a molecular weight of 235.85 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141231 is sourced from PubChem (CID 174141231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).