2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine

C12H14BrF2NO2S — CID 80667640

IUPAC2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(N2CCCC2CBr)cc1)C(F)F
InChIInChI=1S/C12H14BrF2NO2S/c13-8-10-2-1-7-16(10)9-3-5-11(6-4-9)19(17,18)12(14)15/h3-6,10,12H,1-2,7-8H2
InChIKeyHAIAQGIZBSCVME-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.05
Rot. Bonds4

About 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine

2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine (PubChem CID 80667640) has the molecular formula C12H14BrF2NO2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine
PubChem CID80667640
Molecular FormulaC12H14BrF2NO2S
Molecular Weight354.22 g/mol
Exact Mass352.99
IUPAC Name2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(N2CCCC2CBr)cc1)C(F)F
InChIInChI=1S/C12H14BrF2NO2S/c13-8-10-2-1-7-16(10)9-3-5-11(6-4-9)19(17,18)12(14)15/h3-6,10,12H,1-2,7-8H2
InChIKeyHAIAQGIZBSCVME-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine
CID 63392122
1-[4-(difluoromethylsulfonyl)phenyl]-2-phenylpyrrolidine
CID 133333664
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 91451326
1-[4-(difluoromethylsulfonyl)phenyl]-2-(3-methoxyphenyl)pyrrolidine
CID 133333515
[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 47054198
1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine
CID 133274305
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine
CID 80655620
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]ethanamine
CID 63852993
1-[4-(difluoromethylsulfonyl)phenyl]-2-methylpiperazine
CID 62672666
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]imidazolidin-2-one
CID 133314231
2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 133428832

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine (CID 80667640) is 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine is O=S(=O)(c1ccc(N2CCCC2CBr)cc1)C(F)F.
What is the InChIKey of 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine?
The InChIKey is HAIAQGIZBSCVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2S/c13-8-10-2-1-7-16(10)9-3-5-11(6-4-9)19(17,18)12(14)15/h3-6,10,12H,1-2,7-8H2.
What are the key properties of 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine?
2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine has a molecular weight of 354.22 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine is sourced from PubChem (CID 80667640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).