2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol

C19H19FN2O — CID 171064417

IUPAC2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol
SMILESC=CCc1cc(F)c(C(C)(C)O)c(-c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C19H19FN2O/c1-4-5-12-8-14(18(15(20)9-12)19(2,3)23)13-6-7-16-17(10-13)22-11-21-16/h4,6-11,23H,1,5H2,2-3H3,(H,21,22)
InChIKeyHBRNUXPSEDPPJK-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.32
Rot. Bonds4

About 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol

2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol (PubChem CID 171064417) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol
PubChem CID171064417
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol
SMILESC=CCc1cc(F)c(C(C)(C)O)c(-c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C19H19FN2O/c1-4-5-12-8-14(18(15(20)9-12)19(2,3)23)13-6-7-16-17(10-13)22-11-21-16/h4,6-11,23H,1,5H2,2-3H3,(H,21,22)
InChIKeyHBRNUXPSEDPPJK-UHFFFAOYSA-N
XLogP4.32
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.32
H-Bond Donors ≤ 52
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 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol?
The IUPAC name of 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol (CID 171064417) is 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol.
What is the SMILES notation for 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol?
The canonical SMILES for 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol is C=CCc1cc(F)c(C(C)(C)O)c(-c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol?
The InChIKey is HBRNUXPSEDPPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c1-4-5-12-8-14(18(15(20)9-12)19(2,3)23)13-6-7-16-17(10-13)22-11-21-16/h4,6-11,23H,1,5H2,2-3H3,(H,21,22).
What are the key properties of 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol?
2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol has a molecular weight of 310.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3H-benzimidazol-5-yl)-6-fluoro-4-prop-2-enylphenyl]propan-2-ol is sourced from PubChem (CID 171064417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).