1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole

C16H21F3N2 — CID 123158363

IUPAC1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole
SMILESCCCCCC(C)n1c(CC(F)(F)F)nc2ccccc21
InChIInChI=1S/C16H21F3N2/c1-3-4-5-8-12(2)21-14-10-7-6-9-13(14)20-15(21)11-16(17,18)19/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyZUIXCRNFFYOAMF-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.28
Rot. Bonds6

About 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole

1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole (PubChem CID 123158363) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole.

Molecular Properties

Compound Name1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole
PubChem CID123158363
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole
SMILESCCCCCC(C)n1c(CC(F)(F)F)nc2ccccc21
InChIInChI=1S/C16H21F3N2/c1-3-4-5-8-12(2)21-14-10-7-6-9-13(14)20-15(21)11-16(17,18)19/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyZUIXCRNFFYOAMF-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82144544
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CID 112632401
N-ethyl-2-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 112632434
N-[[1-(1-aminopropan-2-yl)benzimidazol-2-yl]methyl]-N-methylbutan-1-amine
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1-ethyl-2-pentylbenzimidazole
CID 3463966
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-(2-chloroethyl)-1-octan-2-ylimidazo[4,5-c]pyridine
CID 79292173
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
2-[1-[(2R)-butan-2-yl]benzimidazol-2-yl]ethanamine
CID 51970586
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
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CID 139787766

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole?
The IUPAC name of 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole (CID 123158363) is 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole.
What is the SMILES notation for 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole?
The canonical SMILES for 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole is CCCCCC(C)n1c(CC(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole?
The InChIKey is ZUIXCRNFFYOAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-3-4-5-8-12(2)21-14-10-7-6-9-13(14)20-15(21)11-16(17,18)19/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole?
1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole has a molecular weight of 298.35 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-(2,2,2-trifluoroethyl)benzimidazole is sourced from PubChem (CID 123158363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).