2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine

C9H16BrF2N — CID 80691064

IUPAC2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine
SMILESFC(F)CN1CCCC1CCCBr
InChIInChI=1S/C9H16BrF2N/c10-5-1-3-8-4-2-6-13(8)7-9(11)12/h8-9H,1-7H2
InChIKeyYGQCDBDFJQWZNJ-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.89
Rot. Bonds5

About 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine

2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine (PubChem CID 80691064) has the molecular formula C9H16BrF2N and a molecular weight of 256.13 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine
PubChem CID80691064
Molecular FormulaC9H16BrF2N
Molecular Weight256.13 g/mol
Exact Mass255.04
IUPAC Name2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine
SMILESFC(F)CN1CCCC1CCCBr
InChIInChI=1S/C9H16BrF2N/c10-5-1-3-8-4-2-6-13(8)7-9(11)12/h8-9H,1-7H2
InChIKeyYGQCDBDFJQWZNJ-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine (CID 80691064) is 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine is FC(F)CN1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine?
The InChIKey is YGQCDBDFJQWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF2N/c10-5-1-3-8-4-2-6-13(8)7-9(11)12/h8-9H,1-7H2.
What are the key properties of 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine?
2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine has a molecular weight of 256.13 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(2,2-difluoroethyl)pyrrolidine is sourced from PubChem (CID 80691064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).