2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine

C14H16Br2F3N — CID 115512327

IUPAC2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
SMILESFC(F)(F)c1ccc(N2CCCC2CCCBr)c(Br)c1
InChIInChI=1S/C14H16Br2F3N/c15-7-1-3-11-4-2-8-20(11)13-6-5-10(9-12(13)16)14(17,18)19/h5-6,9,11H,1-4,7-8H2
InChIKeyWKVCCDLXXZQTDI-UHFFFAOYSA-N
MW415.09 g/mol
LogP5.61
Rot. Bonds4

About 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine

2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 115512327) has the molecular formula C14H16Br2F3N and a molecular weight of 415.09 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID115512327
Molecular FormulaC14H16Br2F3N
Molecular Weight415.09 g/mol
Exact Mass412.96
IUPAC Name2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
SMILESFC(F)(F)c1ccc(N2CCCC2CCCBr)c(Br)c1
InChIInChI=1S/C14H16Br2F3N/c15-7-1-3-11-4-2-8-20(11)13-6-5-10(9-12(13)16)14(17,18)19/h5-6,9,11H,1-4,7-8H2
InChIKeyWKVCCDLXXZQTDI-UHFFFAOYSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.09
LogP ≤ 55.61
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

2-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 107304083
2-(bromomethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304128
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512088
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512080
3-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62648788
2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 107303791
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115316994
3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304136
1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
CID 113326042
1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine
CID 115512355

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine (CID 115512327) is 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine is FC(F)(F)c1ccc(N2CCCC2CCCBr)c(Br)c1.
What is the InChIKey of 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is WKVCCDLXXZQTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2F3N/c15-7-1-3-11-4-2-8-20(11)13-6-5-10(9-12(13)16)14(17,18)19/h5-6,9,11H,1-4,7-8H2.
What are the key properties of 2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine?
2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 415.09 g/mol, XLogP of 5.61, 4 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-bromo-4-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 115512327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).