[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

C24H27F2NO2 — CID 166841466

IUPAC[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILESFCCCN1CCC(Oc2ccc(C3=CCCCc4cc(OF)ccc43)cc2)C1
InChIInChI=1S/C24H27F2NO2/c25-13-3-14-27-15-12-22(17-27)28-20-8-6-18(7-9-20)23-5-2-1-4-19-16-21(29-26)10-11-24(19)23/h5-11,16,22H,1-4,12-15,17H2
InChIKeyCZUXYLXWMOIBKT-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.53
Rot. Bonds7

About [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (PubChem CID 166841466) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.

Molecular Properties

Compound Name[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
PubChem CID166841466
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILESFCCCN1CCC(Oc2ccc(C3=CCCCc4cc(OF)ccc43)cc2)C1
InChIInChI=1S/C24H27F2NO2/c25-13-3-14-27-15-12-22(17-27)28-20-8-6-18(7-9-20)23-5-2-1-4-19-16-21(29-26)10-11-24(19)23/h5-11,16,22H,1-4,12-15,17H2
InChIKeyCZUXYLXWMOIBKT-UHFFFAOYSA-N
XLogP5.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The IUPAC name of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (CID 166841466) is [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.
What is the SMILES notation for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The canonical SMILES for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is FCCCN1CCC(Oc2ccc(C3=CCCCc4cc(OF)ccc43)cc2)C1.
What is the InChIKey of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The InChIKey is CZUXYLXWMOIBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO2/c25-13-3-14-27-15-12-22(17-27)28-20-8-6-18(7-9-20)23-5-2-1-4-19-16-21(29-26)10-11-24(19)23/h5-11,16,22H,1-4,12-15,17H2.
What are the key properties of [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
[5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite has a molecular weight of 399.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is sourced from PubChem (CID 166841466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).