1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

C20H17F4N2O2+ — CID 118985439

IUPAC1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESFC(F)Oc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCC3)cc1
InChIInChI=1S/C20H17F4N2O2/c21-19(22)27-15-7-3-13(4-8-15)17-12-26(18-2-1-11-25(17)18)14-5-9-16(10-6-14)28-20(23)24/h3-10,12,19-20H,1-2,11H2/q+1
InChIKeyALWLZAZCJXKSEQ-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.58
Rot. Bonds6

About 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (PubChem CID 118985439) has the molecular formula C20H17F4N2O2+ and a molecular weight of 393.36 g/mol. Its IUPAC name is 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.

Molecular Properties

Compound Name1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
PubChem CID118985439
Molecular FormulaC20H17F4N2O2+
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESFC(F)Oc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCC3)cc1
InChIInChI=1S/C20H17F4N2O2/c21-19(22)27-15-7-3-13(4-8-15)17-12-26(18-2-1-11-25(17)18)14-5-9-16(10-6-14)28-20(23)24/h3-10,12,19-20H,1-2,11H2/q+1
InChIKeyALWLZAZCJXKSEQ-UHFFFAOYSA-N
XLogP4.58
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
CID 45145316
1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 4087499
1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
3,4-bis[4-(difluoromethoxy)phenyl]-1H-pyrrole
CID 151277815
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 21176667
2-[4-(difluoromethoxy)phenyl]-2-pyrrolidin-1-ylethanamine
CID 16790891
4-acetyl-1-[4-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114602984
6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 82076236
2-[3,4-dichloro-1-[4-(difluoromethoxy)phenyl]pyrrol-2-yl]-2-oxoacetaldehyde
CID 174395103
3-[4-(difluoromethoxy)phenyl]pyrimidin-4-one
CID 58589509
2,7-bis(difluoromethoxy)naphthalene
CID 119024038

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The IUPAC name of 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (CID 118985439) is 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.
What is the SMILES notation for 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The canonical SMILES for 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is FC(F)Oc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCC3)cc1.
What is the InChIKey of 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The InChIKey is ALWLZAZCJXKSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N2O2/c21-19(22)27-15-7-3-13(4-8-15)17-12-26(18-2-1-11-25(17)18)14-5-9-16(10-6-14)28-20(23)24/h3-10,12,19-20H,1-2,11H2/q+1.
What are the key properties of 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium has a molecular weight of 393.36 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is sourced from PubChem (CID 118985439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).