1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine

C13H17BrF2N2O2S — CID 80676654

IUPAC1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
SMILESO=S(=O)(c1ccccc1N1CCN(CCBr)CC1)C(F)F
InChIInChI=1S/C13H17BrF2N2O2S/c14-5-6-17-7-9-18(10-8-17)11-3-1-2-4-12(11)21(19,20)13(15)16/h1-4,13H,5-10H2
InChIKeyZONLTNPWMFJSDT-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.20
Rot. Bonds5

About 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine

1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine (PubChem CID 80676654) has the molecular formula C13H17BrF2N2O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
PubChem CID80676654
Molecular FormulaC13H17BrF2N2O2S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
SMILESO=S(=O)(c1ccccc1N1CCN(CCBr)CC1)C(F)F
InChIInChI=1S/C13H17BrF2N2O2S/c14-5-6-17-7-9-18(10-8-17)11-3-1-2-4-12(11)21(19,20)13(15)16/h1-4,13H,5-10H2
InChIKeyZONLTNPWMFJSDT-UHFFFAOYSA-N
XLogP2.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanol
CID 61150558
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
3-[[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 133342829
1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane
CID 43455340
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
CID 102786244
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine
CID 133448736
methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
CID 133275055
2-[4-(2-ethylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61150559
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 80667654
1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpiperidin-4-ol
CID 114680750

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine (CID 80676654) is 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine is O=S(=O)(c1ccccc1N1CCN(CCBr)CC1)C(F)F.
What is the InChIKey of 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine?
The InChIKey is ZONLTNPWMFJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2S/c14-5-6-17-7-9-18(10-8-17)11-3-1-2-4-12(11)21(19,20)13(15)16/h1-4,13H,5-10H2.
What are the key properties of 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine?
1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine has a molecular weight of 383.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine is sourced from PubChem (CID 80676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).