CID 153370821

C9H9BF3NO — CID 153370821

IUPAC—
SMILES[B]c1ccc(OC(C)(C)C(F)(F)F)nc1
InChIInChI=1S/C9H9BF3NO/c1-8(2,9(11,12)13)15-7-4-3-6(10)5-14-7/h3-5H,1-2H3
InChIKeyNQHWFASGSRYXCM-UHFFFAOYSA-N
MW214.98 g/mol
LogP1.60
Rot. Bonds2

About CID 153370821

CID 153370821 (PubChem CID 153370821) has the molecular formula C9H9BF3NO and a molecular weight of 214.98 g/mol.

Molecular Properties

Compound NameCID 153370821
PubChem CID153370821
Molecular FormulaC9H9BF3NO
Molecular Weight214.98 g/mol
Exact Mass215.07
IUPAC Name—
SMILES[B]c1ccc(OC(C)(C)C(F)(F)F)nc1
InChIInChI=1S/C9H9BF3NO/c1-8(2,9(11,12)13)15-7-4-3-6(10)5-14-7/h3-5H,1-2H3
InChIKeyNQHWFASGSRYXCM-UHFFFAOYSA-N
XLogP1.60
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.98
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 153370821?
The IUPAC name of CID 153370821 (CID 153370821) is not available.
What is the SMILES notation for CID 153370821?
The canonical SMILES for CID 153370821 is [B]c1ccc(OC(C)(C)C(F)(F)F)nc1.
What is the InChIKey of CID 153370821?
The InChIKey is NQHWFASGSRYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3NO/c1-8(2,9(11,12)13)15-7-4-3-6(10)5-14-7/h3-5H,1-2H3.
What are the key properties of CID 153370821?
CID 153370821 has a molecular weight of 214.98 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153370821 is sourced from PubChem (CID 153370821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).