CID 142557420

C9H9BF3N — CID 142557420

IUPAC—
SMILES[B]c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C9H9BF3N/c1-8(2,9(11,12)13)7-5-6(10)3-4-14-7/h3-5H,1-2H3
InChIKeyFUAWJGMXDFRIPZ-UHFFFAOYSA-N
MW198.98 g/mol
LogP1.72
Rot. Bonds1

About CID 142557420

CID 142557420 (PubChem CID 142557420) has the molecular formula C9H9BF3N and a molecular weight of 198.98 g/mol.

Molecular Properties

Compound NameCID 142557420
PubChem CID142557420
Molecular FormulaC9H9BF3N
Molecular Weight198.98 g/mol
Exact Mass199.08
IUPAC Name—
SMILES[B]c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C9H9BF3N/c1-8(2,9(11,12)13)7-5-6(10)3-4-14-7/h3-5H,1-2H3
InChIKeyFUAWJGMXDFRIPZ-UHFFFAOYSA-N
XLogP1.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.98
LogP ≤ 51.72
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 142557420?
The IUPAC name of CID 142557420 (CID 142557420) is not available.
What is the SMILES notation for CID 142557420?
The canonical SMILES for CID 142557420 is [B]c1ccnc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of CID 142557420?
The InChIKey is FUAWJGMXDFRIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3N/c1-8(2,9(11,12)13)7-5-6(10)3-4-14-7/h3-5H,1-2H3.
What are the key properties of CID 142557420?
CID 142557420 has a molecular weight of 198.98 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142557420 is sourced from PubChem (CID 142557420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).