1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol

C31H40F2N2O — CID 90669349

IUPAC1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol
SMILESCCCCCCN(CCCCCC)CC(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C31H40F2N2O/c1-3-5-7-9-19-35(20-10-8-6-4-2)23-31(36)26-21-29(24-11-15-27(32)16-12-24)34-30(22-26)25-13-17-28(33)18-14-25/h11-18,21-22,31,36H,3-10,19-20,23H2,1-2H3
InChIKeyKKDIAFKGCPOQET-UHFFFAOYSA-N
MW494.67 g/mol
LogP8.19
Rot. Bonds15

About 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol

1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol (PubChem CID 90669349) has the molecular formula C31H40F2N2O and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol.

Molecular Properties

Compound Name1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol
PubChem CID90669349
Molecular FormulaC31H40F2N2O
Molecular Weight494.67 g/mol
Exact Mass494.31
IUPAC Name1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol
SMILESCCCCCCN(CCCCCC)CC(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C31H40F2N2O/c1-3-5-7-9-19-35(20-10-8-6-4-2)23-31(36)26-21-29(24-11-15-27(32)16-12-24)34-30(22-26)25-13-17-28(33)18-14-25/h11-18,21-22,31,36H,3-10,19-20,23H2,1-2H3
InChIKeyKKDIAFKGCPOQET-UHFFFAOYSA-N
XLogP8.19
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol?
The IUPAC name of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol (CID 90669349) is 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol.
What is the SMILES notation for 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol?
The canonical SMILES for 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol is CCCCCCN(CCCCCC)CC(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol?
The InChIKey is KKDIAFKGCPOQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N2O/c1-3-5-7-9-19-35(20-10-8-6-4-2)23-31(36)26-21-29(24-11-15-27(32)16-12-24)34-30(22-26)25-13-17-28(33)18-14-25/h11-18,21-22,31,36H,3-10,19-20,23H2,1-2H3.
What are the key properties of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol?
1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol has a molecular weight of 494.67 g/mol, XLogP of 8.19, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(dihexylamino)ethanol is sourced from PubChem (CID 90669349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).