4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid

C16H20FNO2 — CID 107796640

IUPAC4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCCCCC3)C2)cc1F
InChIInChI=1S/C16H20FNO2/c17-14-9-12(5-6-13(14)15(19)20)18-10-16(11-18)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,19,20)
InChIKeyKKBXLFCOAPDYKH-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.68
Rot. Bonds2

About 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid

4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid (PubChem CID 107796640) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid
PubChem CID107796640
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCCCCC3)C2)cc1F
InChIInChI=1S/C16H20FNO2/c17-14-9-12(5-6-13(14)15(19)20)18-10-16(11-18)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,19,20)
InChIKeyKKBXLFCOAPDYKH-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 12092
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CID 14356
4-(Butylamino)benzoic acid
CID 95946
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(4-Methylpiperazin-1-yl)benzoic acid
CID 736532
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
4-[Acetyl(benzyl)amino]benzoic acid
CID 660409
4-[(4-Tert-butylphenyl)methylamino]benzoic acid
CID 18990081

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid (CID 107796640) is 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid is O=C(O)c1ccc(N2CC3(CCCCCC3)C2)cc1F.
What is the InChIKey of 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid?
The InChIKey is KKBXLFCOAPDYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-14-9-12(5-6-13(14)15(19)20)18-10-16(11-18)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,19,20).
What are the key properties of 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid?
4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 107796640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).