3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine

C12H13BrF3N — CID 80677072

IUPAC3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESFC(F)(F)c1cccc(CN2CCC(Br)C2)c1
InChIInChI=1S/C12H13BrF3N/c13-11-4-5-17(8-11)7-9-2-1-3-10(6-9)12(14,15)16/h1-3,6,11H,4-5,7-8H2
InChIKeyZKCJFYPMDJOBDF-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.67
Rot. Bonds2

About 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine

3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 80677072) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID80677072
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESFC(F)(F)c1cccc(CN2CCC(Br)C2)c1
InChIInChI=1S/C12H13BrF3N/c13-11-4-5-17(8-11)7-9-2-1-3-10(6-9)12(14,15)16/h1-3,6,11H,4-5,7-8H2
InChIKeyZKCJFYPMDJOBDF-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.67
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

4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110535914
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512867

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 80677072) is 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine is FC(F)(F)c1cccc(CN2CCC(Br)C2)c1.
What is the InChIKey of 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The InChIKey is ZKCJFYPMDJOBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c13-11-4-5-17(8-11)7-9-2-1-3-10(6-9)12(14,15)16/h1-3,6,11H,4-5,7-8H2.
What are the key properties of 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 308.14 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 80677072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).