CID 88515139

C26H21BF6N2 — CID 88515139

IUPAC—
SMILES[B]CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C16H11BF6.C10H10N2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-8,14H,9H2;1-7H,8H2,(H,11,12)
InChIKeyHZEJRVMGRLZZJG-UHFFFAOYSA-N
MW486.27 g/mol
LogP7.44
Rot. Bonds5

About CID 88515139

CID 88515139 (PubChem CID 88515139) has the molecular formula C26H21BF6N2 and a molecular weight of 486.27 g/mol.

Molecular Properties

Compound NameCID 88515139
PubChem CID88515139
Molecular FormulaC26H21BF6N2
Molecular Weight486.27 g/mol
Exact Mass486.17
IUPAC Name—
SMILES[B]CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C16H11BF6.C10H10N2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-8,14H,9H2;1-7H,8H2,(H,11,12)
InChIKeyHZEJRVMGRLZZJG-UHFFFAOYSA-N
XLogP7.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(1H-imidazol-2-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
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3-benzyl-2-(1H-imidazol-2-ylmethyl)pyridine
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2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
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2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
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1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of CID 88515139?
The IUPAC name of CID 88515139 (CID 88515139) is not available.
What is the SMILES notation for CID 88515139?
The canonical SMILES for CID 88515139 is [B]CC(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of CID 88515139?
The InChIKey is HZEJRVMGRLZZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF6.C10H10N2/c17-9-14(10-3-1-5-12(7-10)15(18,19)20)11-4-2-6-13(8-11)16(21,22)23;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-8,14H,9H2;1-7H,8H2,(H,11,12).
What are the key properties of CID 88515139?
CID 88515139 has a molecular weight of 486.27 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515139 is sourced from PubChem (CID 88515139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).