1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine

C15H19BrF2N2 — CID 107083312

IUPAC1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESFc1cc(CBr)cc(F)c1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H19BrF2N2/c16-9-11-7-13(17)15(14(18)8-11)20-6-3-12(10-20)19-4-1-2-5-19/h7-8,12H,1-6,9-10H2
InChIKeyTUTGAZLIRLWCNP-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.53
Rot. Bonds3

About 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine

1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 107083312) has the molecular formula C15H19BrF2N2 and a molecular weight of 345.23 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
PubChem CID107083312
Molecular FormulaC15H19BrF2N2
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESFc1cc(CBr)cc(F)c1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H19BrF2N2/c16-9-11-7-13(17)15(14(18)8-11)20-6-3-12(10-20)19-4-1-2-5-19/h7-8,12H,1-6,9-10H2
InChIKeyTUTGAZLIRLWCNP-UHFFFAOYSA-N
XLogP3.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-2,6-difluorophenyl]pyrrolidine
CID 107078854
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602
1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 107083325
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane
CID 107083576
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propan-2-ylpiperidine
CID 107085562
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 63170129
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
CID 68696444
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane
CID 107083954
1-[1-[4-(chloromethyl)-2-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 63170307
2-(2-bromo-4,6-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929189
2-(2,6-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929599
3,4-difluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 63168405

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine (CID 107083312) is 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine is Fc1cc(CBr)cc(F)c1N1CCC(N2CCCC2)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is TUTGAZLIRLWCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2/c16-9-11-7-13(17)15(14(18)8-11)20-6-3-12(10-20)19-4-1-2-5-19/h7-8,12H,1-6,9-10H2.
What are the key properties of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 345.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 107083312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).