[4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate

C18H20FNO2 — CID 54018860

IUPAC[4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cc(-c2ccc(F)cc2)ccn1
InChIInChI=1S/C18H20FNO2/c1-4-18(2,3)17(21)22-12-16-11-14(9-10-20-16)13-5-7-15(19)8-6-13/h5-11H,4,12H2,1-3H3
InChIKeyKXNCGYCSDUPQKN-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.37
Rot. Bonds5

About [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate

[4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate (PubChem CID 54018860) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate
PubChem CID54018860
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name[4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cc(-c2ccc(F)cc2)ccn1
InChIInChI=1S/C18H20FNO2/c1-4-18(2,3)17(21)22-12-16-11-14(9-10-20-16)13-5-7-15(19)8-6-13/h5-11H,4,12H2,1-3H3
InChIKeyKXNCGYCSDUPQKN-UHFFFAOYSA-N
XLogP4.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate (CID 54018860) is [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1cc(-c2ccc(F)cc2)ccn1.
What is the InChIKey of [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate?
The InChIKey is KXNCGYCSDUPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-4-18(2,3)17(21)22-12-16-11-14(9-10-20-16)13-5-7-15(19)8-6-13/h5-11H,4,12H2,1-3H3.
What are the key properties of [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate?
[4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate has a molecular weight of 301.36 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 54018860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).