3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

C13H15BrF3NO — CID 80691866

IUPAC3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESFC(F)(F)Oc1ccc(CN2CCC(CBr)C2)cc1
InChIInChI=1S/C13H15BrF3NO/c14-7-11-5-6-18(9-11)8-10-1-3-12(4-2-10)19-13(15,16)17/h1-4,11H,5-9H2
InChIKeyYBYGDNJKXVBWCS-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.80
Rot. Bonds4

About 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (PubChem CID 80691866) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
PubChem CID80691866
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESFC(F)(F)Oc1ccc(CN2CCC(CBr)C2)cc1
InChIInChI=1S/C13H15BrF3NO/c14-7-11-5-6-18(9-11)8-10-1-3-12(4-2-10)19-13(15,16)17/h1-4,11H,5-9H2
InChIKeyYBYGDNJKXVBWCS-UHFFFAOYSA-N
XLogP3.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.80
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

2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine
CID 80689924
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
3-(1,3-dioxolan-2-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 56506045
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070046

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (CID 80691866) is 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is FC(F)(F)Oc1ccc(CN2CCC(CBr)C2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The InChIKey is YBYGDNJKXVBWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-7-11-5-6-18(9-11)8-10-1-3-12(4-2-10)19-13(15,16)17/h1-4,11H,5-9H2.
What are the key properties of 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine has a molecular weight of 338.17 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 80691866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).