1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine

C12H13BrF3N — CID 74889946

IUPAC1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(Br)c(CN2CCCC2)c1
InChIInChI=1S/C12H13BrF3N/c13-11-4-3-10(12(14,15)16)7-9(11)8-17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2
InChIKeyXLZKDXIFNKDNNO-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.06
Rot. Bonds2

About 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine

1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 74889946) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID74889946
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESFC(F)(F)c1ccc(Br)c(CN2CCCC2)c1
InChIInChI=1S/C12H13BrF3N/c13-11-4-3-10(12(14,15)16)7-9(11)8-17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2
InChIKeyXLZKDXIFNKDNNO-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 74889946) is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine is FC(F)(F)c1ccc(Br)c(CN2CCCC2)c1.
What is the InChIKey of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The InChIKey is XLZKDXIFNKDNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c13-11-4-3-10(12(14,15)16)7-9(11)8-17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine?
1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 308.14 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 74889946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).