2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole

C17H17BrFN — CID 142175412

IUPAC2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESCC1(Br)C=CC(C2CCC(c3ccccc3F)=N2)=CC1
InChIInChI=1S/C17H17BrFN/c1-17(18)10-8-12(9-11-17)15-6-7-16(20-15)13-4-2-3-5-14(13)19/h2-5,8-10,15H,6-7,11H2,1H3
InChIKeyNYFVOANVOMYCSV-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.82
Rot. Bonds2

About 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole

2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 142175412) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID142175412
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESCC1(Br)C=CC(C2CCC(c3ccccc3F)=N2)=CC1
InChIInChI=1S/C17H17BrFN/c1-17(18)10-8-12(9-11-17)15-6-7-16(20-15)13-4-2-3-5-14(13)19/h2-5,8-10,15H,6-7,11H2,1H3
InChIKeyNYFVOANVOMYCSV-UHFFFAOYSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Fluorophenyl)-3,4,5,6-tetrahydro-pyridine
CID 12009050
6-(3-Bromo-5-fluorophenyl)-2,3,4,5-tetrahydropyridine
CID 127026746
5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58335726
5-(4-Fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 11147900
6-(4-Fluorophenyl)-2,3,4,5-tetrahydropyridine
CID 12009048
5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 102142893
(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 135081127
Agn-PC-0nbq4I
CID 10856535
4-(Diphenylmethylidene)-5-methyl-3,4-dihydro-2H-pyrrole
CID 12243344
5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 12009049
N-cyclohexyl-2-fluoro-1-phenylbutan-1-imine
CID 11983653
2-(bromomethyl)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 25214294

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole (CID 142175412) is 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole is CC1(Br)C=CC(C2CCC(c3ccccc3F)=N2)=CC1.
What is the InChIKey of 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is NYFVOANVOMYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-17(18)10-8-12(9-11-17)15-6-7-16(20-15)13-4-2-3-5-14(13)19/h2-5,8-10,15H,6-7,11H2,1H3.
What are the key properties of 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole?
2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 334.23 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142175412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).