6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole

C20H21F2N3 — CID 141173096

IUPAC6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole
SMILESCC(C)N1CCCC1c1ccc(-c2nc3ccc(F)cc3[nH]2)c(F)c1
InChIInChI=1S/C20H21F2N3/c1-12(2)25-9-3-4-19(25)13-5-7-15(16(22)10-13)20-23-17-8-6-14(21)11-18(17)24-20/h5-8,10-12,19H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyMDOCRDOWLREIEE-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.05
Rot. Bonds3

About 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole

6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole (PubChem CID 141173096) has the molecular formula C20H21F2N3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole
PubChem CID141173096
Molecular FormulaC20H21F2N3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole
SMILESCC(C)N1CCCC1c1ccc(-c2nc3ccc(F)cc3[nH]2)c(F)c1
InChIInChI=1S/C20H21F2N3/c1-12(2)25-9-3-4-19(25)13-5-7-15(16(22)10-13)20-23-17-8-6-14(21)11-18(17)24-20/h5-8,10-12,19H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyMDOCRDOWLREIEE-UHFFFAOYSA-N
XLogP5.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole (CID 141173096) is 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole is CC(C)N1CCCC1c1ccc(-c2nc3ccc(F)cc3[nH]2)c(F)c1.
What is the InChIKey of 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole?
The InChIKey is MDOCRDOWLREIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3/c1-12(2)25-9-3-4-19(25)13-5-7-15(16(22)10-13)20-23-17-8-6-14(21)11-18(17)24-20/h5-8,10-12,19H,3-4,9H2,1-2H3,(H,23,24).
What are the key properties of 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole?
6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole has a molecular weight of 341.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-fluoro-4-(1-propan-2-ylpyrrolidin-2-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 141173096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).