1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine

C13H16BrClFN — CID 114800664

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
SMILESFc1cc(Br)cc(CN2CCC(CCCl)C2)c1
InChIInChI=1S/C13H16BrClFN/c14-12-5-11(6-13(16)7-12)9-17-4-2-10(8-17)1-3-15/h5-7,10H,1-4,8-9H2
InChIKeyLOLCCSLVKXZXRA-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.04
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine

1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine (PubChem CID 114800664) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
PubChem CID114800664
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
SMILESFc1cc(Br)cc(CN2CCC(CCCl)C2)c1
InChIInChI=1S/C13H16BrClFN/c14-12-5-11(6-13(16)7-12)9-17-4-2-10(8-17)1-3-15/h5-7,10H,1-4,8-9H2
InChIKeyLOLCCSLVKXZXRA-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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

1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706473
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
CID 114800587
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119926791
N-[[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103728195

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine (CID 114800664) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine is Fc1cc(Br)cc(CN2CCC(CCCl)C2)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine?
The InChIKey is LOLCCSLVKXZXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-12-5-11(6-13(16)7-12)9-17-4-2-10(8-17)1-3-15/h5-7,10H,1-4,8-9H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine?
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine has a molecular weight of 320.63 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine is sourced from PubChem (CID 114800664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).