5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole

C18H16BrF2N — CID 142175410

IUPAC5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole
SMILESFC1=C/C=C(/C2CCC(c3ccccc3Br)=N2)CC/C=C\1F
InChIInChI=1S/C18H16BrF2N/c19-14-6-2-1-5-13(14)18-11-10-17(22-18)12-4-3-7-15(20)16(21)9-8-12/h1-2,5-9,17H,3-4,10-11H2/b12-8+,15-7+,16-9+
InChIKeyNSAVVIYSYQLVJJ-BPRYPKPFSA-N
MW364.23 g/mol
LogP5.83
Rot. Bonds2

About 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole

5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 142175410) has the molecular formula C18H16BrF2N and a molecular weight of 364.23 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole
PubChem CID142175410
Molecular FormulaC18H16BrF2N
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole
SMILESFC1=C/C=C(/C2CCC(c3ccccc3Br)=N2)CC/C=C\1F
InChIInChI=1S/C18H16BrF2N/c19-14-6-2-1-5-13(14)18-11-10-17(22-18)12-4-3-7-15(20)16(21)9-8-12/h1-2,5-9,17H,3-4,10-11H2/b12-8+,15-7+,16-9+
InChIKeyNSAVVIYSYQLVJJ-BPRYPKPFSA-N
XLogP5.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

6-(3-Bromophenyl)-2,3,4,5-tetrahydropyridine
CID 127024854
6-(3-Bromo-5-fluorophenyl)-2,3,4,5-tetrahydropyridine
CID 127026746
1-(2-bromophenyl)-N-cyclohexyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 135002725
(3S)-5-(4-bromophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 139182438
5-(4-Bromophenyl)-3,4-dihydro-2h-pyrrole
CID 11424611
5-[(2-bromophenyl)methyl]-3,4-dihydro-2H-pyrrole
CID 135067592
(2R)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 9858967
2H-Pyrrole, 2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-
CID 10268649
5-(4-bromophenyl)-2-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 21918436
5-(2-bromo-4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57445076
2-(4-bromo-2-fluorophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58664401
5-(2-bromophenyl)-2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915223

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole (CID 142175410) is 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole is FC1=C/C=C(/C2CCC(c3ccccc3Br)=N2)CC/C=C\1F.
What is the InChIKey of 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is NSAVVIYSYQLVJJ-BPRYPKPFSA-N. The full InChI is InChI=1S/C18H16BrF2N/c19-14-6-2-1-5-13(14)18-11-10-17(22-18)12-4-3-7-15(20)16(21)9-8-12/h1-2,5-9,17H,3-4,10-11H2/b12-8+,15-7+,16-9+.
What are the key properties of 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole?
5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 364.23 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142175410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).