1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine

C11H10BrF4N — CID 168512052

IUPAC1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine
SMILESFc1cc(Br)c(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF4N/c12-9-6-7(13)5-8(11(14,15)16)10(9)17-3-1-2-4-17/h5-6H,1-4H2
InChIKeyICSOTRMKAAVDFG-UHFFFAOYSA-N
MW312.10 g/mol
LogP4.21
Rot. Bonds1

About 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine

1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 168512052) has the molecular formula C11H10BrF4N and a molecular weight of 312.10 g/mol. Its IUPAC name is 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID168512052
Molecular FormulaC11H10BrF4N
Molecular Weight312.10 g/mol
Exact Mass310.99
IUPAC Name1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine
SMILESFc1cc(Br)c(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF4N/c12-9-6-7(13)5-8(11(14,15)16)10(9)17-3-1-2-4-17/h5-6H,1-4H2
InChIKeyICSOTRMKAAVDFG-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine (CID 168512052) is 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine is Fc1cc(Br)c(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is ICSOTRMKAAVDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF4N/c12-9-6-7(13)5-8(11(14,15)16)10(9)17-3-1-2-4-17/h5-6H,1-4H2.
What are the key properties of 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine?
1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 312.10 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-fluoro-6-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 168512052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).