(2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole

C26H33BClF3N2 — CID 67927469

IUPAC(2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole
SMILESCB(c1cccc(C(F)(F)F)c1)c1ccccc1Cl.CCCCCCCCn1cncc1C
InChIInChI=1S/C14H11BClF3.C12H22N2/c1-15(12-7-2-3-8-13(12)16)11-6-4-5-10(9-11)14(17,18)19;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h2-9H,1H3;10-11H,3-9H2,1-2H3
InChIKeyHHVFVOKYBWGOSF-UHFFFAOYSA-N
MW476.82 g/mol
LogP7.15
Rot. Bonds9

About (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole

(2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole (PubChem CID 67927469) has the molecular formula C26H33BClF3N2 and a molecular weight of 476.82 g/mol. Its IUPAC name is (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole.

Molecular Properties

Compound Name(2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole
PubChem CID67927469
Molecular FormulaC26H33BClF3N2
Molecular Weight476.82 g/mol
Exact Mass476.24
IUPAC Name(2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole
SMILESCB(c1cccc(C(F)(F)F)c1)c1ccccc1Cl.CCCCCCCCn1cncc1C
InChIInChI=1S/C14H11BClF3.C12H22N2/c1-15(12-7-2-3-8-13(12)16)11-6-4-5-10(9-11)14(17,18)19;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h2-9H,1H3;10-11H,3-9H2,1-2H3
InChIKeyHHVFVOKYBWGOSF-UHFFFAOYSA-N
XLogP7.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole?
The IUPAC name of (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole (CID 67927469) is (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole.
What is the SMILES notation for (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole?
The canonical SMILES for (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole is CB(c1cccc(C(F)(F)F)c1)c1ccccc1Cl.CCCCCCCCn1cncc1C.
What is the InChIKey of (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole?
The InChIKey is HHVFVOKYBWGOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BClF3.C12H22N2/c1-15(12-7-2-3-8-13(12)16)11-6-4-5-10(9-11)14(17,18)19;1-3-4-5-6-7-8-9-14-11-13-10-12(14)2/h2-9H,1H3;10-11H,3-9H2,1-2H3.
What are the key properties of (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole?
(2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole has a molecular weight of 476.82 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-methyl-[3-(trifluoromethyl)phenyl]borane;5-methyl-1-octylimidazole is sourced from PubChem (CID 67927469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).