3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

C22H19F4N3O2 — CID 135883310

IUPAC3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(OC(F)(F)F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H19F4N3O2/c23-14-5-4-6-18(30-22(24,25)26)19(14)13-7-8-15-16(11-13)28-20(27-15)17-12-21(31-29-17)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,27,28)
InChIKeyMVMARDSCTPXWRW-UHFFFAOYSA-N
MW433.41 g/mol
LogP6.09
Rot. Bonds3

About 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883310) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883310
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(OC(F)(F)F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H19F4N3O2/c23-14-5-4-6-18(30-22(24,25)26)19(14)13-7-8-15-16(11-13)28-20(27-15)17-12-21(31-29-17)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,27,28)
InChIKeyMVMARDSCTPXWRW-UHFFFAOYSA-N
XLogP6.09
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883310) is 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is Fc1cccc(OC(F)(F)F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is MVMARDSCTPXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c23-14-5-4-6-18(30-22(24,25)26)19(14)13-7-8-15-16(11-13)28-20(27-15)17-12-21(31-29-17)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,27,28).
What are the key properties of 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 433.41 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).