1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole

C17H13F7N2 — CID 140841791

IUPAC1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C17H13F7N2/c1-25-10-26(14-5-3-2-4-13(14)25)12-8-6-11(7-9-12)15(18,19)16(20,21)17(22,23)24/h2-9H,10H2,1H3
InChIKeyBORZEMZXADJLCH-UHFFFAOYSA-N
MW378.29 g/mol
LogP5.52
Rot. Bonds3

About 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole

1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole (PubChem CID 140841791) has the molecular formula C17H13F7N2 and a molecular weight of 378.29 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole
PubChem CID140841791
Molecular FormulaC17H13F7N2
Molecular Weight378.29 g/mol
Exact Mass378.10
IUPAC Name1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C17H13F7N2/c1-25-10-26(14-5-3-2-4-13(14)25)12-8-6-11(7-9-12)15(18,19)16(20,21)17(22,23)24/h2-9H,10H2,1H3
InChIKeyBORZEMZXADJLCH-UHFFFAOYSA-N
XLogP5.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.29
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole?
The IUPAC name of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole (CID 140841791) is 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole is CN1CN(c2ccc(C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole?
The InChIKey is BORZEMZXADJLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N2/c1-25-10-26(14-5-3-2-4-13(14)25)12-8-6-11(7-9-12)15(18,19)16(20,21)17(22,23)24/h2-9H,10H2,1H3.
What are the key properties of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole?
1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole has a molecular weight of 378.29 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]-3-methyl-2H-benzimidazole is sourced from PubChem (CID 140841791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).