2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine

C15H20F5NO — CID 142853190

IUPAC2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
SMILESCC1=CC=C(C(F)(F)C(F)(F)F)C(C)(OCC2CCCN2)C1
InChIInChI=1S/C15H20F5NO/c1-10-5-6-12(14(16,17)15(18,19)20)13(2,8-10)22-9-11-4-3-7-21-11/h5-6,11,21H,3-4,7-9H2,1-2H3
InChIKeyDCJOJCHPINNYQD-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.99
Rot. Bonds4

About 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine

2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine (PubChem CID 142853190) has the molecular formula C15H20F5NO and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine.

Molecular Properties

Compound Name2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
PubChem CID142853190
Molecular FormulaC15H20F5NO
Molecular Weight325.32 g/mol
Exact Mass325.15
IUPAC Name2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
SMILESCC1=CC=C(C(F)(F)C(F)(F)F)C(C)(OCC2CCCN2)C1
InChIInChI=1S/C15H20F5NO/c1-10-5-6-12(14(16,17)15(18,19)20)13(2,8-10)22-9-11-4-3-7-21-11/h5-6,11,21H,3-4,7-9H2,1-2H3
InChIKeyDCJOJCHPINNYQD-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 20765506
2-(2,2,2-trifluoroethoxymethyl)piperidine
CID 24702991
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 65470583
2-(2-fluoro-2-methylbutyl)pyrrolidine
CID 105431305
2-(3,3-dimethylbutoxymethyl)pyrrolidine
CID 62335099
(2R)-2-[[2-(trifluoromethoxy)phenoxy]methyl]pyrrolidine
CID 102820256
(2S)-2-(methylperoxymethyl)pyrrolidine
CID 88881099
(2S)-2-[(4-methylphenyl)methoxymethyl]pyrrolidine
CID 35753990
2-(4,4,4-trifluorobutoxymethyl)pyrrolidine
CID 115514545

Frequently Asked Questions

What is the IUPAC name of 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
The IUPAC name of 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine (CID 142853190) is 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine.
What is the SMILES notation for 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
The canonical SMILES for 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine is CC1=CC=C(C(F)(F)C(F)(F)F)C(C)(OCC2CCCN2)C1.
What is the InChIKey of 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
The InChIKey is DCJOJCHPINNYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5NO/c1-10-5-6-12(14(16,17)15(18,19)20)13(2,8-10)22-9-11-4-3-7-21-11/h5-6,11,21H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine?
2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine has a molecular weight of 325.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine is sourced from PubChem (CID 142853190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).