1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone

C17H22FNO — CID 114460199

IUPAC1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C17H22FNO/c1-12(20)15-11-14(18)5-6-16(15)19-9-7-13(8-10-19)17(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeySZSAGUVOPJXBKQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.21
Rot. Bonds2

About 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone

1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone (PubChem CID 114460199) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
PubChem CID114460199
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C17H22FNO/c1-12(20)15-11-14(18)5-6-16(15)19-9-7-13(8-10-19)17(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeySZSAGUVOPJXBKQ-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
CID 114460177
1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546
1-[5-fluoro-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 175171832
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
CID 114460457
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
CID 114237162
5-fluoro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 115770303
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)ethanone
CID 2113330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone (CID 114460199) is 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone?
The InChIKey is SZSAGUVOPJXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-12(20)15-11-14(18)5-6-16(15)19-9-7-13(8-10-19)17(2,3)4/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone?
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone has a molecular weight of 275.37 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone is sourced from PubChem (CID 114460199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).