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

C8H11FN2 — CID 163582524

IUPAC6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole
SMILESCC1=CC2N=CNC2CC1F
InChIInChI=1S/C8H11FN2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2,4,6-8H,3H2,1H3,(H,10,11)
InChIKeyGISZIMZJUWRYIR-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.04
Rot. Bonds

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

6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole (PubChem CID 163582524) has the molecular formula C8H11FN2 and a molecular weight of 154.19 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole
PubChem CID163582524
Molecular FormulaC8H11FN2
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole
SMILESCC1=CC2N=CNC2CC1F
InChIInChI=1S/C8H11FN2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2,4,6-8H,3H2,1H3,(H,10,11)
InChIKeyGISZIMZJUWRYIR-UHFFFAOYSA-N
XLogP1.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281240
6-methyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-benzimidazole
CID 146992511
5-fluoro-6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 149309374
3a,4,5,7a-Tetrahydro-1h-benzo[d]imidazole
CID 177256753
4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281241
4-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 91578376
4-methyl-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidine
CID 117839129
4,6,7,7a-tetrahydro-1H-cyclopenta[d]pyrimidine
CID 123202775
5-methyl-3a,4-dihydro-1H-benzimidazole
CID 138535071
4-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 156414330
4,6,7-trimethyl-3a,4,7,7a-tetrahydro-1H-benzimidazole
CID 170440614
3-(3a,7a-dihydro-3H-benzimidazol-5-yl)propan-1-amine
CID 170631484

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole?
The IUPAC name of 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole (CID 163582524) is 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole?
The canonical SMILES for 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole is CC1=CC2N=CNC2CC1F.
What is the InChIKey of 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole?
The InChIKey is GISZIMZJUWRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2,4,6-8H,3H2,1H3,(H,10,11).
What are the key properties of 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole?
6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole has a molecular weight of 154.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 163582524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).