3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole

C17H12ClF3N2O2 — CID 53032487

IUPAC3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
SMILESFC(F)(F)c1nc2cc3c(cc2n1Cc1ccc(Cl)cc1)OCCO3
InChIInChI=1S/C17H12ClF3N2O2/c18-11-3-1-10(2-4-11)9-23-13-8-15-14(24-5-6-25-15)7-12(13)22-16(23)17(19,20)21/h1-4,7-8H,5-6,9H2
InChIKeyYQSIUEOOZGKKEF-UHFFFAOYSA-N
MW368.74 g/mol
LogP4.53
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole

3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 53032487) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID53032487
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
SMILESFC(F)(F)c1nc2cc3c(cc2n1Cc1ccc(Cl)cc1)OCCO3
InChIInChI=1S/C17H12ClF3N2O2/c18-11-3-1-10(2-4-11)9-23-13-8-15-14(24-5-6-25-15)7-12(13)22-16(23)17(19,20)21/h1-4,7-8H,5-6,9H2
InChIKeyYQSIUEOOZGKKEF-UHFFFAOYSA-N
XLogP4.53
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole (CID 53032487) is 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole is FC(F)(F)c1nc2cc3c(cc2n1Cc1ccc(Cl)cc1)OCCO3.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is YQSIUEOOZGKKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c18-11-3-1-10(2-4-11)9-23-13-8-15-14(24-5-6-25-15)7-12(13)22-16(23)17(19,20)21/h1-4,7-8H,5-6,9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 368.74 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 53032487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).