5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole

C9H13FN2 — CID 89120908

IUPAC5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole
SMILESCCC1=CC2NCNC2C=C1F
InChIInChI=1S/C9H13FN2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h3-4,8-9,11-12H,2,5H2,1H3
InChIKeySPFBWGXBMBJVLY-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.08
Rot. Bonds1

About 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole

5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole (PubChem CID 89120908) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole
PubChem CID89120908
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole
SMILESCCC1=CC2NCNC2C=C1F
InChIInChI=1S/C9H13FN2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h3-4,8-9,11-12H,2,5H2,1H3
InChIKeySPFBWGXBMBJVLY-UHFFFAOYSA-N
XLogP1.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole?
The IUPAC name of 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole (CID 89120908) is 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole?
The canonical SMILES for 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole is CCC1=CC2NCNC2C=C1F.
What is the InChIKey of 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole?
The InChIKey is SPFBWGXBMBJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h3-4,8-9,11-12H,2,5H2,1H3.
What are the key properties of 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole?
5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole has a molecular weight of 168.21 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-2,3,3a,7a-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 89120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).