2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine

C12H16F7N — CID 18538152

IUPAC2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine
SMILESCC1CCC(N2C(C)(F)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C12H16F7N/c1-7-3-5-8(6-4-7)20-9(2,13)10(14,15)11(16,17)12(20,18)19/h7-8H,3-6H2,1-2H3
InChIKeyVJMIKELKMSBZIJ-UHFFFAOYSA-N
MW307.25 g/mol
LogP4.43
Rot. Bonds1

About 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine

2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine (PubChem CID 18538152) has the molecular formula C12H16F7N and a molecular weight of 307.25 g/mol. Its IUPAC name is 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine.

Molecular Properties

Compound Name2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine
PubChem CID18538152
Molecular FormulaC12H16F7N
Molecular Weight307.25 g/mol
Exact Mass307.12
IUPAC Name2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine
SMILESCC1CCC(N2C(C)(F)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C12H16F7N/c1-7-3-5-8(6-4-7)20-9(2,13)10(14,15)11(16,17)12(20,18)19/h7-8H,3-6H2,1-2H3
InChIKeyVJMIKELKMSBZIJ-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)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 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine?
The IUPAC name of 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine (CID 18538152) is 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine.
What is the SMILES notation for 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine?
The canonical SMILES for 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine is CC1CCC(N2C(C)(F)C(F)(F)C(F)(F)C2(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine?
The InChIKey is VJMIKELKMSBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7N/c1-7-3-5-8(6-4-7)20-9(2,13)10(14,15)11(16,17)12(20,18)19/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine?
2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine has a molecular weight of 307.25 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5-heptafluoro-5-methyl-1-(4-methylcyclohexyl)pyrrolidine is sourced from PubChem (CID 18538152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).