1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine

C9H14F5N — CID 58944774

IUPAC1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine
SMILESCC(C1CCN(C)C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F5N/c1-6(7-3-4-15(2)5-7)8(10,11)9(12,13)14/h6-7H,3-5H2,1-2H3
InChIKeyQLNUQRCMGIYWMC-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.77
Rot. Bonds2

About 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine

1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine (PubChem CID 58944774) has the molecular formula C9H14F5N and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine
PubChem CID58944774
Molecular FormulaC9H14F5N
Molecular Weight231.21 g/mol
Exact Mass231.10
IUPAC Name1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine
SMILESCC(C1CCN(C)C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F5N/c1-6(7-3-4-15(2)5-7)8(10,11)9(12,13)14/h6-7H,3-5H2,1-2H3
InChIKeyQLNUQRCMGIYWMC-UHFFFAOYSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine?
The IUPAC name of 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine (CID 58944774) is 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine.
What is the SMILES notation for 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine?
The canonical SMILES for 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine is CC(C1CCN(C)C1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine?
The InChIKey is QLNUQRCMGIYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F5N/c1-6(7-3-4-15(2)5-7)8(10,11)9(12,13)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine?
1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine has a molecular weight of 231.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,4,4,4-pentafluorobutan-2-yl)pyrrolidine is sourced from PubChem (CID 58944774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).