4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde

C21H14F5NO — CID 21471386

IUPAC4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde
SMILESCC(C)c1nc(-c2c(F)c(F)cc(F)c2F)cc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C21H14F5NO/c1-10(2)21-14(9-28)13(11-3-5-12(22)6-4-11)7-17(27-21)18-19(25)15(23)8-16(24)20(18)26/h3-10H,1-2H3
InChIKeySEZVQCHORWCDRL-UHFFFAOYSA-N
MW391.34 g/mol
LogP6.05
Rot. Bonds4

About 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde

4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde (PubChem CID 21471386) has the molecular formula C21H14F5NO and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde
PubChem CID21471386
Molecular FormulaC21H14F5NO
Molecular Weight391.34 g/mol
Exact Mass391.10
IUPAC Name4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde
SMILESCC(C)c1nc(-c2c(F)c(F)cc(F)c2F)cc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C21H14F5NO/c1-10(2)21-14(9-28)13(11-3-5-12(22)6-4-11)7-17(27-21)18-19(25)15(23)8-16(24)20(18)26/h3-10H,1-2H3
InChIKeySEZVQCHORWCDRL-UHFFFAOYSA-N
XLogP6.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde (CID 21471386) is 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde is CC(C)c1nc(-c2c(F)c(F)cc(F)c2F)cc(-c2ccc(F)cc2)c1C=O.
What is the InChIKey of 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde?
The InChIKey is SEZVQCHORWCDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5NO/c1-10(2)21-14(9-28)13(11-3-5-12(22)6-4-11)7-17(27-21)18-19(25)15(23)8-16(24)20(18)26/h3-10H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde?
4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde has a molecular weight of 391.34 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-propan-2-yl-6-(2,3,5,6-tetrafluorophenyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 21471386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).