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

C13H18F9NO — CID 130418392

IUPAC1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCCC1
InChIInChI=1S/C13H18F9NO/c1-7(11(16,17)9(14)13(20,21)22)24-8(2)12(18,19)10(15)23-5-3-4-6-23/h7-10H,3-6H2,1-2H3
InChIKeyBLDBIWADRXUQKA-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.34
Rot. Bonds7

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

1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine (PubChem CID 130418392) has the molecular formula C13H18F9NO and a molecular weight of 375.28 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine
PubChem CID130418392
Molecular FormulaC13H18F9NO
Molecular Weight375.28 g/mol
Exact Mass375.12
IUPAC Name1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCCC1
InChIInChI=1S/C13H18F9NO/c1-7(11(16,17)9(14)13(20,21)22)24-8(2)12(18,19)10(15)23-5-3-4-6-23/h7-10H,3-6H2,1-2H3
InChIKeyBLDBIWADRXUQKA-UHFFFAOYSA-N
XLogP4.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.34
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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Related Compounds

1-Methyl-3-(4,4,4-trifluorobutoxy)pyrrolidine
CID 18722941
1-(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)pyrrolidine
CID 18725561
3-Fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 20742857
(3S)-1-(2,2-difluoroethyl)-3-propan-2-yloxypyrrolidine
CID 118551806
(3R)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262104
(3S)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262105
2,2,3,3,4,4,5,5-Octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
CID 130407887
1-[1,2,3,3,3-Pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]pyrrolidine
CID 130418343
1-[1,2,2-Trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
CID 130418347
1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N-bis(trifluoromethyl)butan-1-amine
CID 130418395
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418410
1-[(1R)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418419

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine?
The IUPAC name of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine (CID 130418392) is 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCCC1.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine?
The InChIKey is BLDBIWADRXUQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F9NO/c1-7(11(16,17)9(14)13(20,21)22)24-8(2)12(18,19)10(15)23-5-3-4-6-23/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine?
1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine has a molecular weight of 375.28 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine is sourced from PubChem (CID 130418392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).