5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid

C8H13FN2O2 — CID 170906443

IUPAC5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)C1NC2CCC(F)CC2N1
InChIInChI=1S/C8H13FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h4-7,10-11H,1-3H2,(H,12,13)
InChIKeySAKJWDQBTHUWET-UHFFFAOYSA-N
MW188.20 g/mol
LogP-0.15
Rot. Bonds1

About 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid

5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid (PubChem CID 170906443) has the molecular formula C8H13FN2O2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
PubChem CID170906443
Molecular FormulaC8H13FN2O2
Molecular Weight188.20 g/mol
Exact Mass188.10
IUPAC Name5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)C1NC2CCC(F)CC2N1
InChIInChI=1S/C8H13FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h4-7,10-11H,1-3H2,(H,12,13)
InChIKeySAKJWDQBTHUWET-UHFFFAOYSA-N
XLogP-0.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
CID 170905504
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CID 167080265
(1S,2R,5S)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 133268759
2-[(1S,3R)-3-fluorocyclopentyl]acetic acid
CID 105428900
2-[(1R,3R)-3-fluorocyclopentyl]acetic acid
CID 135389382
tert-butyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 166789898
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
CID 90995297
N-(3-fluorocyclopentyl)-3-methylbut-2-enamide
CID 126992672
3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid
CID 66996018
3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid
CID 170906159
(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565023

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid (CID 170906443) is 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid is O=C(O)C1NC2CCC(F)CC2N1.
What is the InChIKey of 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
The InChIKey is SAKJWDQBTHUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h4-7,10-11H,1-3H2,(H,12,13).
What are the key properties of 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid?
5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid has a molecular weight of 188.20 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 170906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).