3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol

C16H15FN2O2 — CID 136928272

IUPAC3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
SMILESCCCn1c(-c2cccc(O)c2O)nc2ccc(F)cc21
InChIInChI=1S/C16H15FN2O2/c1-2-8-19-13-9-10(17)6-7-12(13)18-16(19)11-4-3-5-14(20)15(11)21/h3-7,9,20-21H,2,8H2,1H3
InChIKeyCKKFXYUHJHPDCM-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.66
Rot. Bonds3

About 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol

3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol (PubChem CID 136928272) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
PubChem CID136928272
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
SMILESCCCn1c(-c2cccc(O)c2O)nc2ccc(F)cc21
InChIInChI=1S/C16H15FN2O2/c1-2-8-19-13-9-10(17)6-7-12(13)18-16(19)11-4-3-5-14(20)15(11)21/h3-7,9,20-21H,2,8H2,1H3
InChIKeyCKKFXYUHJHPDCM-UHFFFAOYSA-N
XLogP3.66
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethyl-6-fluorobenzimidazol-2-yl)benzene-1,2-diol
CID 136928271
3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol
CID 136928249
5-fluoro-2-(4-fluoro-1-propylbenzimidazol-2-yl)phenol
CID 136789665
2-(6-fluoro-1-propylbenzimidazol-2-yl)-4-iodoaniline
CID 63495268
2-(5-fluoro-1-propylbenzimidazol-2-yl)benzene-1,4-diol
CID 136903731
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
4-chloro-3-(5-fluoro-1-propylbenzimidazol-2-yl)phenol
CID 106502308
4-(1-ethyl-6-fluorobenzimidazol-2-yl)benzene-1,2-diol
CID 136885635
3-(5-chloro-1-propylbenzimidazol-2-yl)-2-methylphenol
CID 82810464
2-(3-ethylimidazo[4,5-b]pyridin-2-yl)-5-fluorophenol
CID 136789710
2-(diethoxymethyl)-6-fluoro-1-propylbenzimidazole
CID 63772335
2-(7-chloro-1-ethylbenzimidazol-2-yl)-5-fluorophenol
CID 136789674

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The IUPAC name of 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol (CID 136928272) is 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol is CCCn1c(-c2cccc(O)c2O)nc2ccc(F)cc21.
What is the InChIKey of 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The InChIKey is CKKFXYUHJHPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-2-8-19-13-9-10(17)6-7-12(13)18-16(19)11-4-3-5-14(20)15(11)21/h3-7,9,20-21H,2,8H2,1H3.
What are the key properties of 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol has a molecular weight of 286.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 136928272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).