(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

C24H17F6NO — CID 12009790

IUPAC(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=N[C@@H](c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H17F6NO/c25-18-2-1-3-19(26)22(18)21-13-12-20(31-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)32-24(29,30)23(27)28/h1-11,20,23H,12-13H2/t20-/m1/s1
InChIKeyCQANMUAVCRWZGN-HXUWFJFHSA-N
MW449.39 g/mol
LogP7.19
Rot. Bonds6

About (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12009790) has the molecular formula C24H17F6NO and a molecular weight of 449.39 g/mol. Its IUPAC name is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12009790
Molecular FormulaC24H17F6NO
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=N[C@@H](c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H17F6NO/c25-18-2-1-3-19(26)22(18)21-13-12-20(31-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)32-24(29,30)23(27)28/h1-11,20,23H,12-13H2/t20-/m1/s1
InChIKeyCQANMUAVCRWZGN-HXUWFJFHSA-N
XLogP7.19
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 12009790) is (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1cccc(F)c1C1=N[C@@H](c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CC1.
What is the InChIKey of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is CQANMUAVCRWZGN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17F6NO/c25-18-2-1-3-19(26)22(18)21-13-12-20(31-21)16-6-4-14(5-7-16)15-8-10-17(11-9-15)32-24(29,30)23(27)28/h1-11,20,23H,12-13H2/t20-/m1/s1.
What are the key properties of (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 449.39 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12009790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).