3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol

C13H15ClF3N3O — CID 122154209

IUPAC3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O/c1-7(20(2)6-11(21)13(15,16)17)12-18-9-4-3-8(14)5-10(9)19-12/h3-5,7,11,21H,6H2,1-2H3,(H,18,19)
InChIKeyMOTPLSGJIPWKIN-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.13
Rot. Bonds4

About 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol

3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 122154209) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID122154209
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)N(C)CC(O)C(F)(F)F
InChIInChI=1S/C13H15ClF3N3O/c1-7(20(2)6-11(21)13(15,16)17)12-18-9-4-3-8(14)5-10(9)19-12/h3-5,7,11,21H,6H2,1-2H3,(H,18,19)
InChIKeyMOTPLSGJIPWKIN-UHFFFAOYSA-N
XLogP3.13
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (CID 122154209) is 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is CC(c1nc2ccc(Cl)cc2[nH]1)N(C)CC(O)C(F)(F)F.
What is the InChIKey of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is MOTPLSGJIPWKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-7(20(2)6-11(21)13(15,16)17)12-18-9-4-3-8(14)5-10(9)19-12/h3-5,7,11,21H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 321.73 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 122154209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).