CID 162407087

C14H17BF2N2O — CID 162407087

IUPAC—
SMILESCOc1ccc(CC(F)(F)[B-]c2n(C)cc[n+]2C)cc1
InChIInChI=1S/C14H17BF2N2O/c1-18-8-9-19(2)13(18)15-14(16,17)10-11-4-6-12(20-3)7-5-11/h4-9H,10H2,1-3H3
InChIKeyKHXYGNHTEVVMPZ-UHFFFAOYSA-N
MW278.11 g/mol
LogP1.02
Rot. Bonds5

About CID 162407087

CID 162407087 (PubChem CID 162407087) has the molecular formula C14H17BF2N2O and a molecular weight of 278.11 g/mol.

Molecular Properties

Compound NameCID 162407087
PubChem CID162407087
Molecular FormulaC14H17BF2N2O
Molecular Weight278.11 g/mol
Exact Mass278.14
IUPAC Name—
SMILESCOc1ccc(CC(F)(F)[B-]c2n(C)cc[n+]2C)cc1
InChIInChI=1S/C14H17BF2N2O/c1-18-8-9-19(2)13(18)15-14(16,17)10-11-4-6-12(20-3)7-5-11/h4-9H,10H2,1-3H3
InChIKeyKHXYGNHTEVVMPZ-UHFFFAOYSA-N
XLogP1.02
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-[2-(4-ethylphenoxy)ethyl]-1H-imidazole
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1-[2-(2-Methylphenoxy)ethyl]imidazole
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1-[5-(4-ethylphenoxy)pentyl]-1H-imidazole
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Imidazole, 1-[2-(2,4,6-trimethylphenoxy)ethyl]-
CID 565898
1-Imidazol-1-yl-3-(4-octylphenoxy)propan-2-one
CID 46230393
1-[3-(4-methylphenoxy)propyl]-1H-imidazole
CID 2841348
1-[3-(2,6-dimethylphenoxy)propyl]-1H-imidazole
CID 2843475
1-[3-(mesityloxy)propyl]-1H-imidazole
CID 3847057
1-[2-(4-Benzylphenoxy)ethyl]-1H-imidazole
CID 2994178
4-Imidazol-1-yl-1-(4-methoxyphenyl)butan-2-ol
CID 20282392
1-methyl-5-nitro-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]imidazole
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Frequently Asked Questions

What is the IUPAC name of CID 162407087?
The IUPAC name of CID 162407087 (CID 162407087) is not available.
What is the SMILES notation for CID 162407087?
The canonical SMILES for CID 162407087 is COc1ccc(CC(F)(F)[B-]c2n(C)cc[n+]2C)cc1.
What is the InChIKey of CID 162407087?
The InChIKey is KHXYGNHTEVVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BF2N2O/c1-18-8-9-19(2)13(18)15-14(16,17)10-11-4-6-12(20-3)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of CID 162407087?
CID 162407087 has a molecular weight of 278.11 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162407087 is sourced from PubChem (CID 162407087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).