1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol

C25H23F3N2O2 — CID 143702615

IUPAC1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol
SMILESCCCC(O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H23F3N2O2/c1-2-5-23(31)20-7-4-3-6-19(20)16-8-13-21-22(14-16)30-24(29-21)15-32-18-11-9-17(10-12-18)25(26,27)28/h3-4,6-14,23,31H,2,5,15H2,1H3,(H,29,30)
InChIKeyBNBSLUGGSHRZJY-UHFFFAOYSA-N
MW440.47 g/mol
LogP6.66
Rot. Bonds7

About 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol

1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol (PubChem CID 143702615) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol
PubChem CID143702615
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol
SMILESCCCC(O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H23F3N2O2/c1-2-5-23(31)20-7-4-3-6-19(20)16-8-13-21-22(14-16)30-24(29-21)15-32-18-11-9-17(10-12-18)25(26,27)28/h3-4,6-14,23,31H,2,5,15H2,1H3,(H,29,30)
InChIKeyBNBSLUGGSHRZJY-UHFFFAOYSA-N
XLogP6.66
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol?
The IUPAC name of 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol (CID 143702615) is 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol.
What is the SMILES notation for 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol?
The canonical SMILES for 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol is CCCC(O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol?
The InChIKey is BNBSLUGGSHRZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-2-5-23(31)20-7-4-3-6-19(20)16-8-13-21-22(14-16)30-24(29-21)15-32-18-11-9-17(10-12-18)25(26,27)28/h3-4,6-14,23,31H,2,5,15H2,1H3,(H,29,30).
What are the key properties of 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol?
1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol has a molecular weight of 440.47 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol is sourced from PubChem (CID 143702615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).