1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine

C11H9BrF5N — CID 86810920

IUPAC1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine
SMILESFC1(F)CCN(c2c(Br)cccc2C(F)(F)F)C1
InChIInChI=1S/C11H9BrF5N/c12-8-3-1-2-7(11(15,16)17)9(8)18-5-4-10(13,14)6-18/h1-3H,4-6H2
InChIKeyBHGQMKZUFCMDSM-UHFFFAOYSA-N
MW330.09 g/mol
LogP4.31
Rot. Bonds1

About 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine

1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine (PubChem CID 86810920) has the molecular formula C11H9BrF5N and a molecular weight of 330.09 g/mol. Its IUPAC name is 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine
PubChem CID86810920
Molecular FormulaC11H9BrF5N
Molecular Weight330.09 g/mol
Exact Mass328.98
IUPAC Name1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine
SMILESFC1(F)CCN(c2c(Br)cccc2C(F)(F)F)C1
InChIInChI=1S/C11H9BrF5N/c12-8-3-1-2-7(11(15,16)17)9(8)18-5-4-10(13,14)6-18/h1-3H,4-6H2
InChIKeyBHGQMKZUFCMDSM-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine?
The IUPAC name of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine (CID 86810920) is 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine?
The canonical SMILES for 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine is FC1(F)CCN(c2c(Br)cccc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine?
The InChIKey is BHGQMKZUFCMDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5N/c12-8-3-1-2-7(11(15,16)17)9(8)18-5-4-10(13,14)6-18/h1-3H,4-6H2.
What are the key properties of 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine?
1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine has a molecular weight of 330.09 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-(trifluoromethyl)phenyl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 86810920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).