6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

C9H17FN2 — CID 163713886

IUPAC6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESCC1CC2C(CC1F)NCN2C
InChIInChI=1S/C9H17FN2/c1-6-3-9-8(4-7(6)10)11-5-12(9)2/h6-9,11H,3-5H2,1-2H3
InChIKeyKLPWWISAIMQTHU-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.98
Rot. Bonds

About 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (PubChem CID 163713886) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.

Molecular Properties

Compound Name6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
PubChem CID163713886
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESCC1CC2C(CC1F)NCN2C
InChIInChI=1S/C9H17FN2/c1-6-3-9-8(4-7(6)10)11-5-12(9)2/h6-9,11H,3-5H2,1-2H3
InChIKeyKLPWWISAIMQTHU-UHFFFAOYSA-N
XLogP0.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The IUPAC name of 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (CID 163713886) is 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.
What is the SMILES notation for 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The canonical SMILES for 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is CC1CC2C(CC1F)NCN2C.
What is the InChIKey of 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The InChIKey is KLPWWISAIMQTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2/c1-6-3-9-8(4-7(6)10)11-5-12(9)2/h6-9,11H,3-5H2,1-2H3.
What are the key properties of 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole has a molecular weight of 172.25 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,5-dimethyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is sourced from PubChem (CID 163713886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).