1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate

C16H14FNO2 — CID 115646681

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate
SMILESO=C(OC1CCCc2ccccc21)c1ccncc1F
InChIInChI=1S/C16H14FNO2/c17-14-10-18-9-8-13(14)16(19)20-15-7-3-5-11-4-1-2-6-12(11)15/h1-2,4,6,8-10,15H,3,5,7H2
InChIKeyGXBPPUCALJMDKQ-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.46
Rot. Bonds2

About 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate

1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate (PubChem CID 115646681) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate
PubChem CID115646681
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate
SMILESO=C(OC1CCCc2ccccc21)c1ccncc1F
InChIInChI=1S/C16H14FNO2/c17-14-10-18-9-8-13(14)16(19)20-15-7-3-5-11-4-1-2-6-12(11)15/h1-2,4,6,8-10,15H,3,5,7H2
InChIKeyGXBPPUCALJMDKQ-UHFFFAOYSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Mls003115290
CID 317204
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
4-Ethoxycarbonyl-1-[2-(4-fluoro-phenyl)-2-oxo-ethyl]-pyridinium
CID 12005536
Octadecyl isonicotinate
CID 517813
Isonicotinic acid, heptyl ester
CID 531657
Isonicotinic acid, octyl ester
CID 531658
Isonicotinic acid, decyl ester
CID 531659
(Adamantan-1-yl)methyl pyridine-4-carboxylate
CID 47302
Isonicotinic acid, 2-(1-adamantyl)ethyl ester
CID 47303
1-Naphthyl isonicotinate
CID 1202290
(4-Tert-butylcyclohexyl) pyridine-4-carboxylate
CID 2426136

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate (CID 115646681) is 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate is O=C(OC1CCCc2ccccc21)c1ccncc1F.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate?
The InChIKey is GXBPPUCALJMDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-14-10-18-9-8-13(14)16(19)20-15-7-3-5-11-4-1-2-6-12(11)15/h1-2,4,6,8-10,15H,3,5,7H2.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate?
1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate is sourced from PubChem (CID 115646681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).