[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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711
pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid
CID 70025544
4-[2-[(3,5-difluorophenoxy)methyl]-4-pyridinyl]-N,2-dimethylbenzamide
CID 170054463
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
2-fluoro-4-(4-fluorophenyl)pyridine
CID 46312736
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
methyl N-[4-(2-ethyl-4-pyridinyl)phenyl]carbamate
CID 71064947
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate
CID 158704742
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733

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).