3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine

C17H31F2N — CID 139475194

IUPAC3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine
SMILESCN1CCC(C(C)(C)CCC(C)(C)C2CC(F)(F)C2)C1
InChIInChI=1S/C17H31F2N/c1-15(2,13-6-9-20(5)12-13)7-8-16(3,4)14-10-17(18,19)11-14/h13-14H,6-12H2,1-5H3
InChIKeyPLCKGUXQWVPTFJ-UHFFFAOYSA-N
MW287.44 g/mol
LogP4.82
Rot. Bonds5

About 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine

3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine (PubChem CID 139475194) has the molecular formula C17H31F2N and a molecular weight of 287.44 g/mol. Its IUPAC name is 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine
PubChem CID139475194
Molecular FormulaC17H31F2N
Molecular Weight287.44 g/mol
Exact Mass287.24
IUPAC Name3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine
SMILESCN1CCC(C(C)(C)CCC(C)(C)C2CC(F)(F)C2)C1
InChIInChI=1S/C17H31F2N/c1-15(2,13-6-9-20(5)12-13)7-8-16(3,4)14-10-17(18,19)11-14/h13-14H,6-12H2,1-5H3
InChIKeyPLCKGUXQWVPTFJ-UHFFFAOYSA-N
XLogP4.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-3-(2-methylbutan-2-yl)pyrrolidine
CID 129106499
ethane;2-(1-methylpyrrolidin-3-yl)propan-2-ol
CID 166075678
1,1-difluoro-3-(2-methylpentan-2-yl)cyclobutane
CID 126762633
ethane;1-methyl-3-(trifluoromethyl)pyrrolidine
CID 177172924
(3R)-3-tert-butyl-1-methylpyrrolidine
CID 58837566
2-[[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]amino]acetaldehyde
CID 115223620
2-(1-methylpyrrolidin-3-yl)propane-2-thiol
CID 116866670
3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine
CID 163737827
2-[(3R)-1-methylpyrrolidin-3-yl]propan-2-amine
CID 59033358
3-fluoro-N-methyl-3-(1-methylpyrrolidin-3-yl)butan-1-amine
CID 105443320
1-methyl-3-(5-methylnonan-5-yl)pyrrolidine
CID 170333732
N-[2-methyl-2-(1-methylpyrrolidin-3-yl)propyl]acetamide
CID 115191509

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine?
The IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine (CID 139475194) is 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine?
The canonical SMILES for 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine is CN1CCC(C(C)(C)CCC(C)(C)C2CC(F)(F)C2)C1.
What is the InChIKey of 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine?
The InChIKey is PLCKGUXQWVPTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2N/c1-15(2,13-6-9-20(5)12-13)7-8-16(3,4)14-10-17(18,19)11-14/h13-14H,6-12H2,1-5H3.
What are the key properties of 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine?
3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine has a molecular weight of 287.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-difluorocyclobutyl)-2,5-dimethylhexan-2-yl]-1-methylpyrrolidine is sourced from PubChem (CID 139475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).