CID 165046021

C11H9BF4 — CID 165046021

IUPAC—
SMILES[B]C(C)(C)c1c(F)c(F)c(C=C)c(F)c1F
InChIInChI=1S/C11H9BF4/c1-4-5-7(13)9(15)6(11(2,3)12)10(16)8(5)14/h4H,1H2,2-3H3
InChIKeyNWYRAKJHLJTRDM-UHFFFAOYSA-N
MW228.00 g/mol
LogP3.29
Rot. Bonds2

About CID 165046021

CID 165046021 (PubChem CID 165046021) has the molecular formula C11H9BF4 and a molecular weight of 228.00 g/mol.

Molecular Properties

Compound NameCID 165046021
PubChem CID165046021
Molecular FormulaC11H9BF4
Molecular Weight228.00 g/mol
Exact Mass228.07
IUPAC Name—
SMILES[B]C(C)(C)c1c(F)c(F)c(C=C)c(F)c1F
InChIInChI=1S/C11H9BF4/c1-4-5-7(13)9(15)6(11(2,3)12)10(16)8(5)14/h4H,1H2,2-3H3
InChIKeyNWYRAKJHLJTRDM-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.00
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165046021?
The IUPAC name of CID 165046021 (CID 165046021) is not available.
What is the SMILES notation for CID 165046021?
The canonical SMILES for CID 165046021 is [B]C(C)(C)c1c(F)c(F)c(C=C)c(F)c1F.
What is the InChIKey of CID 165046021?
The InChIKey is NWYRAKJHLJTRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF4/c1-4-5-7(13)9(15)6(11(2,3)12)10(16)8(5)14/h4H,1H2,2-3H3.
What are the key properties of CID 165046021?
CID 165046021 has a molecular weight of 228.00 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165046021 is sourced from PubChem (CID 165046021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).