6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole

C18H17FN2O — CID 27408447

IUPAC6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole
SMILESC=CCc1ccccc1O[C@@H](C)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C18H17FN2O/c1-3-6-13-7-4-5-8-17(13)22-12(2)18-20-15-10-9-14(19)11-16(15)21-18/h3-5,7-12H,1,6H2,2H3,(H,20,21)/t12-/m0/s1
InChIKeyBLOKQHIOWJMIPA-LBPRGKRZSA-N
MW296.35 g/mol
LogP4.57
Rot. Bonds5

About 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole

6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole (PubChem CID 27408447) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole
PubChem CID27408447
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole
SMILESC=CCc1ccccc1O[C@@H](C)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C18H17FN2O/c1-3-6-13-7-4-5-8-17(13)22-12(2)18-20-15-10-9-14(19)11-16(15)21-18/h3-5,7-12H,1,6H2,2H3,(H,20,21)/t12-/m0/s1
InChIKeyBLOKQHIOWJMIPA-LBPRGKRZSA-N
XLogP4.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole (CID 27408447) is 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole is C=CCc1ccccc1O[C@@H](C)c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole?
The InChIKey is BLOKQHIOWJMIPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-3-6-13-7-4-5-8-17(13)22-12(2)18-20-15-10-9-14(19)11-16(15)21-18/h3-5,7-12H,1,6H2,2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole?
6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole has a molecular weight of 296.35 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(1S)-1-(2-prop-2-enylphenoxy)ethyl]-1H-benzimidazole is sourced from PubChem (CID 27408447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).