4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol

C12H14F3N3O — CID 64912559

IUPAC4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
SMILESCC(O)CCn1c(C(F)(F)F)nc2cc(N)ccc21
InChIInChI=1S/C12H14F3N3O/c1-7(19)4-5-18-10-3-2-8(16)6-9(10)17-11(18)12(13,14)15/h2-3,6-7,19H,4-5,16H2,1H3
InChIKeyYSHLBOUCWFBBPL-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.41
Rot. Bonds3

About 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol

4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol (PubChem CID 64912559) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
PubChem CID64912559
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
SMILESCC(O)CCn1c(C(F)(F)F)nc2cc(N)ccc21
InChIInChI=1S/C12H14F3N3O/c1-7(19)4-5-18-10-3-2-8(16)6-9(10)17-11(18)12(13,14)15/h2-3,6-7,19H,4-5,16H2,1H3
InChIKeyYSHLBOUCWFBBPL-UHFFFAOYSA-N
XLogP2.41
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 62640262
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
1-(3-fluoropropyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 114267054
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 106432377
2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
2-tert-butyl-1-(5-methylhexyl)benzimidazol-5-amine
CID 115326894
1-[2-(1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 63239906
3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106098518
1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 106329553
4-(5-aminobenzimidazol-1-yl)butan-2-ol
CID 64912560
1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 107298298
1-(1,3-thiazol-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 63824827

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol?
The IUPAC name of 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol (CID 64912559) is 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol.
What is the SMILES notation for 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol?
The canonical SMILES for 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol is CC(O)CCn1c(C(F)(F)F)nc2cc(N)ccc21.
What is the InChIKey of 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol?
The InChIKey is YSHLBOUCWFBBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-7(19)4-5-18-10-3-2-8(16)6-9(10)17-11(18)12(13,14)15/h2-3,6-7,19H,4-5,16H2,1H3.
What are the key properties of 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol?
4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol has a molecular weight of 273.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol is sourced from PubChem (CID 64912559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).