3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol

C12H13F3N2OS — CID 84617340

IUPAC3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
SMILESCn1c(SCCCO)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2OS/c1-17-10-4-3-8(12(13,14)15)7-9(10)16-11(17)19-6-2-5-18/h3-4,7,18H,2,5-6H2,1H3
InChIKeyMLYPYPFMANRRLA-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.07
Rot. Bonds4

About 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol

3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol (PubChem CID 84617340) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
PubChem CID84617340
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
SMILESCn1c(SCCCO)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2OS/c1-17-10-4-3-8(12(13,14)15)7-9(10)16-11(17)19-6-2-5-18/h3-4,7,18H,2,5-6H2,1H3
InChIKeyMLYPYPFMANRRLA-UHFFFAOYSA-N
XLogP3.07
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
1-methyl-2-methylsulfanyl-5-(trifluoromethyl)benzimidazole
CID 134095240
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
CID 84617351
3-amino-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 81456809
3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
CID 46308496
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
3-[2-butan-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
CID 46308378
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
2-ethyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]butan-1-amine
CID 115430280
2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 83018564
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]butan-1-amine
CID 81456011

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol (CID 84617340) is 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol is Cn1c(SCCCO)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol?
The InChIKey is MLYPYPFMANRRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-17-10-4-3-8(12(13,14)15)7-9(10)16-11(17)19-6-2-5-18/h3-4,7,18H,2,5-6H2,1H3.
What are the key properties of 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol?
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol has a molecular weight of 290.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 84617340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).