[3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate

C17H14F3N3O2 — CID 123907655

IUPAC[3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate
SMILESCC(=O)OCc1ccncc1-c1cccc2[nH]c(CC(F)(F)F)nc12
InChIInChI=1S/C17H14F3N3O2/c1-10(24)25-9-11-5-6-21-8-13(11)12-3-2-4-14-16(12)23-15(22-14)7-17(18,19)20/h2-6,8H,7,9H2,1H3,(H,22,23)
InChIKeyCWXDGNXBVCFNER-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.79
Rot. Bonds4

About [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate

[3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate (PubChem CID 123907655) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate
PubChem CID123907655
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name[3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate
SMILESCC(=O)OCc1ccncc1-c1cccc2[nH]c(CC(F)(F)F)nc12
InChIInChI=1S/C17H14F3N3O2/c1-10(24)25-9-11-5-6-21-8-13(11)12-3-2-4-14-16(12)23-15(22-14)7-17(18,19)20/h2-6,8H,7,9H2,1H3,(H,22,23)
InChIKeyCWXDGNXBVCFNER-UHFFFAOYSA-N
XLogP3.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate?
The IUPAC name of [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate (CID 123907655) is [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate.
What is the SMILES notation for [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate?
The canonical SMILES for [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate is CC(=O)OCc1ccncc1-c1cccc2[nH]c(CC(F)(F)F)nc12.
What is the InChIKey of [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate?
The InChIKey is CWXDGNXBVCFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-10(24)25-9-11-5-6-21-8-13(11)12-3-2-4-14-16(12)23-15(22-14)7-17(18,19)20/h2-6,8H,7,9H2,1H3,(H,22,23).
What are the key properties of [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate?
[3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate has a molecular weight of 349.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]-4-pyridinyl]methyl acetate is sourced from PubChem (CID 123907655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).