1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine

C16H12F5NO — CID 168513072

IUPAC1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine
SMILESFc1c(F)c(F)c(Oc2cccc(N3CCCC3)c2)c(F)c1F
InChIInChI=1S/C16H12F5NO/c17-11-12(18)14(20)16(15(21)13(11)19)23-10-5-3-4-9(8-10)22-6-1-2-7-22/h3-5,8H,1-2,6-7H2
InChIKeyYBHCBBIUYJAKRW-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.77
Rot. Bonds3

About 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine

1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine (PubChem CID 168513072) has the molecular formula C16H12F5NO and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine
PubChem CID168513072
Molecular FormulaC16H12F5NO
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine
SMILESFc1c(F)c(F)c(Oc2cccc(N3CCCC3)c2)c(F)c1F
InChIInChI=1S/C16H12F5NO/c17-11-12(18)14(20)16(15(21)13(11)19)23-10-5-3-4-9(8-10)22-6-1-2-7-22/h3-5,8H,1-2,6-7H2
InChIKeyYBHCBBIUYJAKRW-UHFFFAOYSA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)azepane
CID 57276431
1-[3-[4-[4-[3-(2,5-dioxopyrrolidin-1-yl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]phenyl]pyrrolidine-2,5-dione
CID 3576681
1-[3-(4-fluorophenoxy)phenyl]-4-methylpiperidine
CID 141207492
1-(3-bromophenyl)pyrrolidine
CID 7016459
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
3-(3-piperidin-1-ylphenoxy)propan-1-amine
CID 19816119
1-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine
CID 168512674
1-[3-(oxiran-2-ylmethoxy)phenyl]pyrrolidine
CID 146098529
1-(3-tetradecoxyphenyl)pyrrolidine
CID 54006267
carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane
CID 176546409
3-piperidin-1-ylbenzenethiol
CID 13029856
1-(3-chlorophenyl)azonane
CID 145391535

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine?
The IUPAC name of 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine (CID 168513072) is 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine?
The canonical SMILES for 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine is Fc1c(F)c(F)c(Oc2cccc(N3CCCC3)c2)c(F)c1F.
What is the InChIKey of 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine?
The InChIKey is YBHCBBIUYJAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO/c17-11-12(18)14(20)16(15(21)13(11)19)23-10-5-3-4-9(8-10)22-6-1-2-7-22/h3-5,8H,1-2,6-7H2.
What are the key properties of 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine?
1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine has a molecular weight of 329.27 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine is sourced from PubChem (CID 168513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).