2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid

C16H20FNO2 — CID 114460177

IUPAC2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
SMILESCC(C)(C)C1=CCN(c2c(F)cccc2C(=O)O)CC1
InChIInChI=1S/C16H20FNO2/c1-16(2,3)11-7-9-18(10-8-11)14-12(15(19)20)5-4-6-13(14)17/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyJPMSWNOGZUFWIV-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.71
Rot. Bonds2

About 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid

2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid (PubChem CID 114460177) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
PubChem CID114460177
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
SMILESCC(C)(C)C1=CCN(c2c(F)cccc2C(=O)O)CC1
InChIInChI=1S/C16H20FNO2/c1-16(2,3)11-7-9-18(10-8-11)14-12(15(19)20)5-4-6-13(14)17/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyJPMSWNOGZUFWIV-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114410186
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 115776511
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
CID 114460457
3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 107112447
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]ethanone
CID 114460199
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid
CID 107063092
2-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 55101340
2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63537032
6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-2-carboxylic acid
CID 114460162
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701
3-fluoro-2-(2-oxo-1H-imidazol-3-yl)benzoic acid
CID 103124477

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid (CID 114460177) is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid is CC(C)(C)C1=CCN(c2c(F)cccc2C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid?
The InChIKey is JPMSWNOGZUFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2,3)11-7-9-18(10-8-11)14-12(15(19)20)5-4-6-13(14)17/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid?
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 114460177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).