1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate

C16H14F8N2O2 — CID 2306849

IUPAC1,1,2,2,4,4,5,5-octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate
SMILESCCN1C(=NC2=C1C=CC(=C2)C(=O)OC(C(C(F)F)(F)F)C(C(F)F)(F)F)C
InChIInChI=1S/C16H14F8N2O2/c1-3-26-7(2)25-9-6-8(4-5-10(9)26)11(27)28-12(15(21,22)13(17)18)16(23,24)14(19)20/h4-6,12-14H,3H2,1-2H3
InChIKeyNAFPTYUFWLVVOI-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.10
Rot. Bonds8

About 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate

1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate (PubChem CID 2306849) has the molecular formula C16H14F8N2O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 1,1,2,2,4,4,5,5-octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate
PubChem CID2306849
Molecular FormulaC16H14F8N2O2
Molecular Weight418.28 g/mol
Exact Mass418.09
IUPAC Name1,1,2,2,4,4,5,5-octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate
SMILESCCN1C(=NC2=C1C=CC(=C2)C(=O)OC(C(C(F)F)(F)F)C(C(F)F)(F)F)C
InChIInChI=1S/C16H14F8N2O2/c1-3-26-7(2)25-9-6-8(4-5-10(9)26)11(27)28-12(15(21,22)13(17)18)16(23,24)14(19)20/h4-6,12-14H,3H2,1-2H3
InChIKeyNAFPTYUFWLVVOI-UHFFFAOYSA-N
XLogP5.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity543

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
1-Methyl-1H-benzimidazole-5-carboxylic acid
CID 4913063
Methyl 4-(benzimidazol-1-yl)benzoate
CID 5328451
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate (CID 2306849) is 1,1,2,2,4,4,5,5-octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate is CCN1C(=NC2=C1C=CC(=C2)C(=O)OC(C(C(F)F)(F)F)C(C(F)F)(F)F)C.
What is the InChIKey of 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
The InChIKey is NAFPTYUFWLVVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F8N2O2/c1-3-26-7(2)25-9-6-8(4-5-10(9)26)11(27)28-12(15(21,22)13(17)18)16(23,24)14(19)20/h4-6,12-14H,3H2,1-2H3.
What are the key properties of 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate?
1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate has a molecular weight of 418.28 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,4,4,5,5-Octafluoropentan-3-yl 1-ethyl-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 2306849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).