2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine

C12H14F3N — CID 68991836

IUPAC2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine
SMILESCN1CCCC1c1cc(F)ccc1C(F)F
InChIInChI=1S/C12H14F3N/c1-16-6-2-3-11(16)10-7-8(13)4-5-9(10)12(14)15/h4-5,7,11-12H,2-3,6H2,1H3
InChIKeyHNWHITNBENKTSX-UHFFFAOYSA-N
MW229.25 g/mol
LogP3.53
Rot. Bonds2

About 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine

2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine (PubChem CID 68991836) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine
PubChem CID68991836
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine
SMILESCN1CCCC1c1cc(F)ccc1C(F)F
InChIInChI=1S/C12H14F3N/c1-16-6-2-3-11(16)10-7-8(13)4-5-9(10)12(14)15/h4-5,7,11-12H,2-3,6H2,1H3
InChIKeyHNWHITNBENKTSX-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine?
The IUPAC name of 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine (CID 68991836) is 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine?
The canonical SMILES for 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine is CN1CCCC1c1cc(F)ccc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine?
The InChIKey is HNWHITNBENKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-16-6-2-3-11(16)10-7-8(13)4-5-9(10)12(14)15/h4-5,7,11-12H,2-3,6H2,1H3.
What are the key properties of 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine?
2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine has a molecular weight of 229.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-fluorophenyl]-1-methylpyrrolidine is sourced from PubChem (CID 68991836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).