1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine

C13H16BrF2N — CID 107084575

IUPAC1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine
SMILESCC1(C)CCN(c2c(F)cc(CBr)cc2F)C1
InChIInChI=1S/C13H16BrF2N/c1-13(2)3-4-17(8-13)12-10(15)5-9(7-14)6-11(12)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyZLZMKNQZMHXUQA-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.10
Rot. Bonds2

About 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine

1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine (PubChem CID 107084575) has the molecular formula C13H16BrF2N and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine
PubChem CID107084575
Molecular FormulaC13H16BrF2N
Molecular Weight304.18 g/mol
Exact Mass303.04
IUPAC Name1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine
SMILESCC1(C)CCN(c2c(F)cc(CBr)cc2F)C1
InChIInChI=1S/C13H16BrF2N/c1-13(2)3-4-17(8-13)12-10(15)5-9(7-14)6-11(12)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyZLZMKNQZMHXUQA-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine?
The IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine (CID 107084575) is 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine?
The canonical SMILES for 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine is CC1(C)CCN(c2c(F)cc(CBr)cc2F)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine?
The InChIKey is ZLZMKNQZMHXUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N/c1-13(2)3-4-17(8-13)12-10(15)5-9(7-14)6-11(12)16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine?
1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine has a molecular weight of 304.18 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine is sourced from PubChem (CID 107084575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).