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

C13H16ClF2N — CID 63219563

IUPAC1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H16ClF2N/c1-13(2)4-3-5-17(13)12-10(15)6-9(8-14)7-11(12)16/h6-7H,3-5,8H2,1-2H3
InChIKeyJNPUMAMUOHEZRP-UHFFFAOYSA-N
MW259.73 g/mol
LogP4.08
Rot. Bonds2

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

1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine (PubChem CID 63219563) has the molecular formula C13H16ClF2N and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
PubChem CID63219563
Molecular FormulaC13H16ClF2N
Molecular Weight259.73 g/mol
Exact Mass259.09
IUPAC Name1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H16ClF2N/c1-13(2)4-3-5-17(13)12-10(15)6-9(8-14)7-11(12)16/h6-7H,3-5,8H2,1-2H3
InChIKeyJNPUMAMUOHEZRP-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 54.08
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-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine (CID 63219563) is 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine is CC1(C)CCCN1c1c(F)cc(CCl)cc1F.
What is the InChIKey of 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine?
The InChIKey is JNPUMAMUOHEZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N/c1-13(2)4-3-5-17(13)12-10(15)6-9(8-14)7-11(12)16/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine?
1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine has a molecular weight of 259.73 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine is sourced from PubChem (CID 63219563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).