(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid

C16H17FN2O2 — CID 104962914

IUPAC(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCn1c([C@@H]2CC=CC[C@@H]2C(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C16H17FN2O2/c1-2-19-14-8-7-10(17)9-13(14)18-15(19)11-5-3-4-6-12(11)16(20)21/h3-4,7-9,11-12H,2,5-6H2,1H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyQSOBLLLYMDFVCE-NEPJUHHUSA-N
MW288.32 g/mol
LogP3.33
Rot. Bonds3

About (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962914) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962914
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCn1c([C@@H]2CC=CC[C@@H]2C(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C16H17FN2O2/c1-2-19-14-8-7-10(17)9-13(14)18-15(19)11-5-3-4-6-12(11)16(20)21/h3-4,7-9,11-12H,2,5-6H2,1H3,(H,20,21)/t11-,12+/m1/s1
InChIKeyQSOBLLLYMDFVCE-NEPJUHHUSA-N
XLogP3.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid (CID 104962914) is (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid is CCn1c([C@@H]2CC=CC[C@@H]2C(=O)O)nc2cc(F)ccc21.
What is the InChIKey of (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QSOBLLLYMDFVCE-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-19-14-8-7-10(17)9-13(14)18-15(19)11-5-3-4-6-12(11)16(20)21/h3-4,7-9,11-12H,2,5-6H2,1H3,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).