12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate

C19H35F2NO2 — CID 58341569

IUPAC12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCCCCCN1CCCC1
InChIInChI=1S/C19H35F2NO2/c1-19(20,21)18(23)24-17-13-9-7-5-3-2-4-6-8-10-14-22-15-11-12-16-22/h2-17H2,1H3
InChIKeyPZOXGYSMJPJDFM-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.18
Rot. Bonds14

About 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate

12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate (PubChem CID 58341569) has the molecular formula C19H35F2NO2 and a molecular weight of 347.49 g/mol. Its IUPAC name is 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate
PubChem CID58341569
Molecular FormulaC19H35F2NO2
Molecular Weight347.49 g/mol
Exact Mass347.26
IUPAC Name12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCCCCCCCCCCCN1CCCC1
InChIInChI=1S/C19H35F2NO2/c1-19(20,21)18(23)24-17-13-9-7-5-3-2-4-6-8-10-14-22-15-11-12-16-22/h2-17H2,1H3
InChIKeyPZOXGYSMJPJDFM-UHFFFAOYSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
4-pyrrolidin-1-ylbutyl 2-fluoroacetate
CID 150628266
2-morpholin-4-ylethyl 2,2-dimethylpropanoate;3-piperidin-1-ylpropyl 2,2-dimethylpropanoate
CID 158258538
1-[4-[(2-methylpropan-2-yl)oxy]butyl]pyrrolidine
CID 89027797
3-piperidin-1-ylpropyl hydrogen carbonate
CID 23210465
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
oxalic acid;3-piperidin-1-ylpropyl N-tert-butylcarbamate
CID 11151722
[(Z)-tetradec-9-enyl] 2,2-difluoropropanoate
CID 141495452
methane;2-piperidin-1-ylethyl 2,2-dimethylbutanoate
CID 157124650
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903

Frequently Asked Questions

What is the IUPAC name of 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate?
The IUPAC name of 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate (CID 58341569) is 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate.
What is the SMILES notation for 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate?
The canonical SMILES for 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCCCCCCCCCCCN1CCCC1.
What is the InChIKey of 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate?
The InChIKey is PZOXGYSMJPJDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F2NO2/c1-19(20,21)18(23)24-17-13-9-7-5-3-2-4-6-8-10-14-22-15-11-12-16-22/h2-17H2,1H3.
What are the key properties of 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate?
12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate has a molecular weight of 347.49 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyrrolidin-1-yldodecyl 2,2-difluoropropanoate is sourced from PubChem (CID 58341569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).