1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole

C17H14BrF2N — CID 19915206

IUPAC1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole
SMILESFc1cc(C2=CN(Cc3ccccc3)CC2)c(F)cc1Br
InChIInChI=1S/C17H14BrF2N/c18-15-9-16(19)14(8-17(15)20)13-6-7-21(11-13)10-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2
InChIKeyJIHLKRZVGHIRMB-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.97
Rot. Bonds3

About 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole

1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole (PubChem CID 19915206) has the molecular formula C17H14BrF2N and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole
PubChem CID19915206
Molecular FormulaC17H14BrF2N
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole
SMILESFc1cc(C2=CN(Cc3ccccc3)CC2)c(F)cc1Br
InChIInChI=1S/C17H14BrF2N/c18-15-9-16(19)14(8-17(15)20)13-6-7-21(11-13)10-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2
InChIKeyJIHLKRZVGHIRMB-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromobenzyl)pyrrolidine
CID 12738004
N-(4-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834418
N-benzyl-1-(4-bromophenyl)methanamine
CID 3876431
1-(4-Bromobenzyl)piperidine
CID 16495045
N-(4-bromobenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
CID 1825359
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
N-[(4-bromophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 53231145
N-[(4-bromophenyl)methyl]-N-methylprop-2-en-1-amine
CID 133867368
Phenethylamine, N-(p-bromobenzyl)-N,alpha-dimethyl-, hydrochloride, (+)-
CID 203625
1-((4-Bromophenyl)methyl)pyrrolidine hydrochloride
CID 73012331
N-[(4-bromo-2-fluorophenyl)methyl]-N-methylprop-2-yn-1-amine
CID 155515582
N,N-bis[(4-bromophenyl)methyl]prop-2-yn-1-amine
CID 155521002

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole?
The IUPAC name of 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole (CID 19915206) is 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole.
What is the SMILES notation for 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole?
The canonical SMILES for 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole is Fc1cc(C2=CN(Cc3ccccc3)CC2)c(F)cc1Br.
What is the InChIKey of 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole?
The InChIKey is JIHLKRZVGHIRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N/c18-15-9-16(19)14(8-17(15)20)13-6-7-21(11-13)10-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2.
What are the key properties of 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole?
1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole has a molecular weight of 350.21 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole is sourced from PubChem (CID 19915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).