(2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine

C8H13BrF3NO — CID 97168601

IUPAC(2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)N1CCC[C@H]1COCCBr
InChIInChI=1S/C8H13BrF3NO/c9-3-5-14-6-7-2-1-4-13(7)8(10,11)12/h7H,1-6H2/t7-/m0/s1
InChIKeyDSYLTFYMAGRXOJ-ZETCQYMHSA-N
MW276.10 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine

(2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine (PubChem CID 97168601) has the molecular formula C8H13BrF3NO and a molecular weight of 276.10 g/mol. Its IUPAC name is (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine
PubChem CID97168601
Molecular FormulaC8H13BrF3NO
Molecular Weight276.10 g/mol
Exact Mass275.01
IUPAC Name(2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)N1CCC[C@H]1COCCBr
InChIInChI=1S/C8H13BrF3NO/c9-3-5-14-6-7-2-1-4-13(7)8(10,11)12/h7H,1-6H2/t7-/m0/s1
InChIKeyDSYLTFYMAGRXOJ-ZETCQYMHSA-N
XLogP2.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine (CID 97168601) is (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine is FC(F)(F)N1CCC[C@H]1COCCBr.
What is the InChIKey of (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine?
The InChIKey is DSYLTFYMAGRXOJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13BrF3NO/c9-3-5-14-6-7-2-1-4-13(7)8(10,11)12/h7H,1-6H2/t7-/m0/s1.
What are the key properties of (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine?
(2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine has a molecular weight of 276.10 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromoethoxymethyl)-1-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 97168601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).