3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene

C21H17ClF3N3O2 — CID 135883259

IUPAC3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1cc(Cl)c2nc(C3=NOC4(CCOCC4)C3)[nH]c2c1
InChIInChI=1S/C21H17ClF3N3O2/c22-15-9-12(13-3-1-2-4-14(13)21(23,24)25)10-16-18(15)27-19(26-16)17-11-20(30-28-17)5-7-29-8-6-20/h1-4,9-10H,5-8,11H2,(H,26,27)
InChIKeyHLMKJRBWLAKJSU-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.58
Rot. Bonds2

About 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene

3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883259) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883259
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1cc(Cl)c2nc(C3=NOC4(CCOCC4)C3)[nH]c2c1
InChIInChI=1S/C21H17ClF3N3O2/c22-15-9-12(13-3-1-2-4-14(13)21(23,24)25)10-16-18(15)27-19(26-16)17-11-20(30-28-17)5-7-29-8-6-20/h1-4,9-10H,5-8,11H2,(H,26,27)
InChIKeyHLMKJRBWLAKJSU-UHFFFAOYSA-N
XLogP5.58
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene (CID 135883259) is 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene is FC(F)(F)c1ccccc1-c1cc(Cl)c2nc(C3=NOC4(CCOCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is HLMKJRBWLAKJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c22-15-9-12(13-3-1-2-4-14(13)21(23,24)25)10-16-18(15)27-19(26-16)17-11-20(30-28-17)5-7-29-8-6-20/h1-4,9-10H,5-8,11H2,(H,26,27).
What are the key properties of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 435.83 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).