4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine

C22H12F6N2 — CID 90027586

IUPAC4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine
SMILESFc1c(Cc2ccncc2)c(F)c2c(F)c(Cc3ccncc3)c(F)c(F)c2c1F
InChIInChI=1S/C22H12F6N2/c23-17-13(9-11-1-5-29-6-2-11)19(25)21(27)16-15(17)18(24)14(20(26)22(16)28)10-12-3-7-30-8-4-12/h1-8H,9-10H2
InChIKeyIXTRXPDBFCTYIA-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.65
Rot. Bonds4

About 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine

4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine (PubChem CID 90027586) has the molecular formula C22H12F6N2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine
PubChem CID90027586
Molecular FormulaC22H12F6N2
Molecular Weight418.34 g/mol
Exact Mass418.09
IUPAC Name4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine
SMILESFc1c(Cc2ccncc2)c(F)c2c(F)c(Cc3ccncc3)c(F)c(F)c2c1F
InChIInChI=1S/C22H12F6N2/c23-17-13(9-11-1-5-29-6-2-11)19(25)21(27)16-15(17)18(24)14(20(26)22(16)28)10-12-3-7-30-8-4-12/h1-8H,9-10H2
InChIKeyIXTRXPDBFCTYIA-UHFFFAOYSA-N
XLogP5.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine?
The IUPAC name of 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine (CID 90027586) is 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine.
What is the SMILES notation for 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine?
The canonical SMILES for 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine is Fc1c(Cc2ccncc2)c(F)c2c(F)c(Cc3ccncc3)c(F)c(F)c2c1F.
What is the InChIKey of 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine?
The InChIKey is IXTRXPDBFCTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N2/c23-17-13(9-11-1-5-29-6-2-11)19(25)21(27)16-15(17)18(24)14(20(26)22(16)28)10-12-3-7-30-8-4-12/h1-8H,9-10H2.
What are the key properties of 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine?
4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine has a molecular weight of 418.34 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3,4,5,6,8-hexafluoro-7-(pyridin-4-ylmethyl)naphthalen-2-yl]methyl]pyridine is sourced from PubChem (CID 90027586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).