1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine

C11H20ClF2N — CID 175778889

IUPAC1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine
SMILESCC(C)(C)N1CC(F)(F)CC1(C)CCCl
InChIInChI=1S/C11H20ClF2N/c1-9(2,3)15-8-11(13,14)7-10(15,4)5-6-12/h5-8H2,1-4H3
InChIKeyMMBOXBIKESJOCW-UHFFFAOYSA-N
MW239.74 g/mol
LogP3.51
Rot. Bonds2

About 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine

1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine (PubChem CID 175778889) has the molecular formula C11H20ClF2N and a molecular weight of 239.74 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine
PubChem CID175778889
Molecular FormulaC11H20ClF2N
Molecular Weight239.74 g/mol
Exact Mass239.13
IUPAC Name1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine
SMILESCC(C)(C)N1CC(F)(F)CC1(C)CCCl
InChIInChI=1S/C11H20ClF2N/c1-9(2,3)15-8-11(13,14)7-10(15,4)5-6-12/h5-8H2,1-4H3
InChIKeyMMBOXBIKESJOCW-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.74
LogP ≤ 53.51
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-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine?
The IUPAC name of 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine (CID 175778889) is 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine?
The canonical SMILES for 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine is CC(C)(C)N1CC(F)(F)CC1(C)CCCl.
What is the InChIKey of 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine?
The InChIKey is MMBOXBIKESJOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClF2N/c1-9(2,3)15-8-11(13,14)7-10(15,4)5-6-12/h5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine?
1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine has a molecular weight of 239.74 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-chloroethyl)-4,4-difluoro-2-methylpyrrolidine is sourced from PubChem (CID 175778889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).