2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium

C22H18F5N2O+ — CID 162578364

IUPAC2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3=[NH+]C(OCC(F)(F)F)=CC3)cc2)CC1
InChIInChI=1S/C22H17F5N2O/c23-15-2-1-3-16(24)21(15)19-9-8-17(28-19)13-4-6-14(7-5-13)18-10-11-20(29-18)30-12-22(25,26)27/h1-7,11,17H,8-10,12H2/p+1
InChIKeyDMYLDVVOTRUSCV-UHFFFAOYSA-O
MW421.39 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium

2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium (PubChem CID 162578364) has the molecular formula C22H18F5N2O+ and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium
PubChem CID162578364
Molecular FormulaC22H18F5N2O+
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3=[NH+]C(OCC(F)(F)F)=CC3)cc2)CC1
InChIInChI=1S/C22H17F5N2O/c23-15-2-1-3-16(24)21(15)19-9-8-17(28-19)13-4-6-14(7-5-13)18-10-11-20(29-18)30-12-22(25,26)27/h1-7,11,17H,8-10,12H2/p+1
InChIKeyDMYLDVVOTRUSCV-UHFFFAOYSA-O
XLogP3.98
TPSA35.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium?
The IUPAC name of 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium (CID 162578364) is 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium.
What is the SMILES notation for 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium?
The canonical SMILES for 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium is Fc1cccc(F)c1C1=NC(c2ccc(C3=[NH+]C(OCC(F)(F)F)=CC3)cc2)CC1.
What is the InChIKey of 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium?
The InChIKey is DMYLDVVOTRUSCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17F5N2O/c23-15-2-1-3-16(24)21(15)19-9-8-17(28-19)13-4-6-14(7-5-13)18-10-11-20(29-18)30-12-22(25,26)27/h1-7,11,17H,8-10,12H2/p+1.
What are the key properties of 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium?
2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium has a molecular weight of 421.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)-3H-pyrrol-1-ium is sourced from PubChem (CID 162578364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).