1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine

C14H17Br2F2N — CID 114166788

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
SMILESFc1ccc(Br)c(F)c1CN1CCCC1CCCBr
InChIInChI=1S/C14H17Br2F2N/c15-7-1-3-10-4-2-8-19(10)9-11-13(17)6-5-12(16)14(11)18/h5-6,10H,1-4,7-9H2
InChIKeyKKMMFAVICVXYJZ-UHFFFAOYSA-N
MW397.10 g/mol
LogP4.87
Rot. Bonds5

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine

1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine (PubChem CID 114166788) has the molecular formula C14H17Br2F2N and a molecular weight of 397.10 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
PubChem CID114166788
Molecular FormulaC14H17Br2F2N
Molecular Weight397.10 g/mol
Exact Mass394.97
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
SMILESFc1ccc(Br)c(F)c1CN1CCCC1CCCBr
InChIInChI=1S/C14H17Br2F2N/c15-7-1-3-10-4-2-8-19(10)9-11-13(17)6-5-12(16)14(11)18/h5-6,10H,1-4,7-9H2
InChIKeyKKMMFAVICVXYJZ-UHFFFAOYSA-N
XLogP4.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.10
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-1-methylpyrrolidine
CID 284897
1-(4-Bromobenzyl)pyrrolidine
CID 12738004
(3-Bromo-benzyl)-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10085970
(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 137661547
N-(3-bromo-4-fluorobenzyl)-N,1-dimethyl-4-piperidinamine
CID 2838199
1-[1-(3-Bromophenyl)ethyl]-4-pyrrolidin-1-ylpiperidine
CID 90666891
1-(3-Bromo-4-fluorobenzyl)azepane
CID 792290
1-(4-Bromo-2-fluorobenzyl)pyrrolidine
CID 22266723
(3-Bromo-4-fluorobenzyl)bis[3-(dimethylamino)propyl]amine
CID 2058146
1-[(3-Bromophenyl)methyl]-4-pyrrolidin-1-ylpiperidine
CID 90666890
2-(3-Bromophenyl)-1-methylpyrrolidine
CID 284900
1-(2-Bromobenzyl)pyrrolidine
CID 15228265

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine (CID 114166788) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine is Fc1ccc(Br)c(F)c1CN1CCCC1CCCBr.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine?
The InChIKey is KKMMFAVICVXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2F2N/c15-7-1-3-10-4-2-8-19(10)9-11-13(17)6-5-12(16)14(11)18/h5-6,10H,1-4,7-9H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine?
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine has a molecular weight of 397.10 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine is sourced from PubChem (CID 114166788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).