3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine

C13H16BrClFN — CID 102859985

IUPAC3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
SMILESFc1c(Cl)cccc1CN1CCC(CCBr)C1
InChIInChI=1S/C13H16BrClFN/c14-6-4-10-5-7-17(8-10)9-11-2-1-3-12(15)13(11)16/h1-3,10H,4-9H2
InChIKeyMTOHSGDZVBZSGG-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.09
Rot. Bonds4

About 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine

3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine (PubChem CID 102859985) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
PubChem CID102859985
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
SMILESFc1c(Cl)cccc1CN1CCC(CCBr)C1
InChIInChI=1S/C13H16BrClFN/c14-6-4-10-5-7-17(8-10)9-11-2-1-3-12(15)13(11)16/h1-3,10H,4-9H2
InChIKeyMTOHSGDZVBZSGG-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.09
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

3-(bromomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859873
1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 102859725
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
3-[(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propanamide
CID 97157958
N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 102856195
3-(chloromethyl)-1-[(2,3-dichlorophenyl)methyl]pyrrolidine
CID 107309985
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 80690764
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781953
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 99930436

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine (CID 102859985) is 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine is Fc1c(Cl)cccc1CN1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine?
The InChIKey is MTOHSGDZVBZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-6-4-10-5-7-17(8-10)9-11-2-1-3-12(15)13(11)16/h1-3,10H,4-9H2.
What are the key properties of 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine?
3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine has a molecular weight of 320.63 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine is sourced from PubChem (CID 102859985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).