2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine

C14H18BrF2N — CID 80671783

IUPAC2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine
SMILESFc1cccc(CN2CCCCC2CCBr)c1F
InChIInChI=1S/C14H18BrF2N/c15-8-7-12-5-1-2-9-18(12)10-11-4-3-6-13(16)14(11)17/h3-4,6,12H,1-2,5,7-10H2
InChIKeyZKDTUGBSOUWWBO-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.10
Rot. Bonds4

About 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine

2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine (PubChem CID 80671783) has the molecular formula C14H18BrF2N and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine
PubChem CID80671783
Molecular FormulaC14H18BrF2N
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine
SMILESFc1cccc(CN2CCCCC2CCBr)c1F
InChIInChI=1S/C14H18BrF2N/c15-8-7-12-5-1-2-9-18(12)10-11-4-3-6-13(16)14(11)17/h3-4,6,12H,1-2,5,7-10H2
InChIKeyZKDTUGBSOUWWBO-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.10
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-[(2,3-difluorophenyl)methyl]piperidin-2-yl]methanol
CID 60968324
[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62016121
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline
CID 80671467
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
CID 104691389
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
2-fluoro-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103886136
(2R)-2-(bromomethyl)-1-[2-(2-fluorophenyl)ethyl]piperidine
CID 175706805
2-ethyl-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidine
CID 11401773
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine (CID 80671783) is 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine is Fc1cccc(CN2CCCCC2CCBr)c1F.
What is the InChIKey of 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine?
The InChIKey is ZKDTUGBSOUWWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c15-8-7-12-5-1-2-9-18(12)10-11-4-3-6-13(16)14(11)17/h3-4,6,12H,1-2,5,7-10H2.
What are the key properties of 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine?
2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine has a molecular weight of 318.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine is sourced from PubChem (CID 80671783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).