2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole

C19H9BrF7N — CID 12831596

IUPAC2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole
SMILESFc1ccc(C2=CC(=C(C(F)(F)F)C(F)(F)F)N=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H9BrF7N/c20-12-5-1-11(2-6-12)16-14(10-3-7-13(21)8-4-10)9-15(28-16)17(18(22,23)24)19(25,26)27/h1-9H
InChIKeyUPSRPIXFKXDKRN-UHFFFAOYSA-N
MW464.18 g/mol
LogP6.85
Rot. Bonds2

About 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole

2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole (PubChem CID 12831596) has the molecular formula C19H9BrF7N and a molecular weight of 464.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole
PubChem CID12831596
Molecular FormulaC19H9BrF7N
Molecular Weight464.18 g/mol
Exact Mass462.98
IUPAC Name2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole
SMILESFc1ccc(C2=CC(=C(C(F)(F)F)C(F)(F)F)N=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H9BrF7N/c20-12-5-1-11(2-6-12)16-14(10-3-7-13(21)8-4-10)9-15(28-16)17(18(22,23)24)19(25,26)27/h1-9H
InChIKeyUPSRPIXFKXDKRN-UHFFFAOYSA-N
XLogP6.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.18
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole?
The IUPAC name of 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole (CID 12831596) is 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole is Fc1ccc(C2=CC(=C(C(F)(F)F)C(F)(F)F)N=C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole?
The InChIKey is UPSRPIXFKXDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrF7N/c20-12-5-1-11(2-6-12)16-14(10-3-7-13(21)8-4-10)9-15(28-16)17(18(22,23)24)19(25,26)27/h1-9H.
What are the key properties of 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole?
2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole has a molecular weight of 464.18 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole is sourced from PubChem (CID 12831596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).