1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine

C14H18F11NO — CID 130418410

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
SMILESCC(OC(C)C(F)(C(F)N1CCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H18F11NO/c1-7(27-8(2)12(18,19)9(15)13(20,21)22)11(17,14(23,24)25)10(16)26-5-3-4-6-26/h7-10H,3-6H2,1-2H3
InChIKeyBMBMQVWVQIELIB-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.98
Rot. Bonds7

About 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine (PubChem CID 130418410) has the molecular formula C14H18F11NO and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
PubChem CID130418410
Molecular FormulaC14H18F11NO
Molecular Weight425.28 g/mol
Exact Mass425.12
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
SMILESCC(OC(C)C(F)(C(F)N1CCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H18F11NO/c1-7(27-8(2)12(18,19)9(15)13(20,21)22)11(17,14(23,24)25)10(16)26-5-3-4-6-26/h7-10H,3-6H2,1-2H3
InChIKeyBMBMQVWVQIELIB-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine (CID 130418410) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine is CC(OC(C)C(F)(C(F)N1CCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine?
The InChIKey is BMBMQVWVQIELIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F11NO/c1-7(27-8(2)12(18,19)9(15)13(20,21)22)11(17,14(23,24)25)10(16)26-5-3-4-6-26/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine has a molecular weight of 425.28 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine is sourced from PubChem (CID 130418410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).