3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine

C9H15BrF3N — CID 114800427

IUPAC3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESFC(F)(F)CCN1CCC(CCBr)C1
InChIInChI=1S/C9H15BrF3N/c10-4-1-8-2-5-14(7-8)6-3-9(11,12)13/h8H,1-7H2
InChIKeyCJDRRGFBFOXAKV-UHFFFAOYSA-N
MW274.12 g/mol
LogP3.05
Rot. Bonds4

About 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine

3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine (PubChem CID 114800427) has the molecular formula C9H15BrF3N and a molecular weight of 274.12 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
PubChem CID114800427
Molecular FormulaC9H15BrF3N
Molecular Weight274.12 g/mol
Exact Mass273.03
IUPAC Name3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESFC(F)(F)CCN1CCC(CCBr)C1
InChIInChI=1S/C9H15BrF3N/c10-4-1-8-2-5-14(7-8)6-3-9(11,12)13/h8H,1-7H2
InChIKeyCJDRRGFBFOXAKV-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 53.05
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

3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
CID 114800350
4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
CID 114800432
N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]ethanamine
CID 63227216
3-(2-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
CID 80690484
3-benzyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 90103620
3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine
CID 114800434
3-(2-bromoethyl)-1-(cyclobutylmethyl)pyrrolidine
CID 114800298
3-(bromomethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 80690905
1-(3,3,3-trifluoropropyl)piperidin-4-amine;dihydrochloride
CID 90482882
3-(bromomethyl)-1-(4,4,4-trifluorobutyl)piperidine
CID 115518477
2-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]acetic acid
CID 79605681
N-methyl-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methanamine;hydrochloride
CID 119922398

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine (CID 114800427) is 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine is FC(F)(F)CCN1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
The InChIKey is CJDRRGFBFOXAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3N/c10-4-1-8-2-5-14(7-8)6-3-9(11,12)13/h8H,1-7H2.
What are the key properties of 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine has a molecular weight of 274.12 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine is sourced from PubChem (CID 114800427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).