2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid

C14H17FN2O2 — CID 79523086

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC1CN2CCC1CC2
InChIInChI=1S/C14H17FN2O2/c15-10-2-1-3-11(13(10)14(18)19)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12,16H,4-8H2,(H,18,19)
InChIKeyRKMDXDQWAYMYMZ-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.03
Rot. Bonds3

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid (PubChem CID 79523086) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
PubChem CID79523086
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1NC1CN2CCC1CC2
InChIInChI=1S/C14H17FN2O2/c15-10-2-1-3-11(13(10)14(18)19)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12,16H,4-8H2,(H,18,19)
InChIKeyRKMDXDQWAYMYMZ-UHFFFAOYSA-N
XLogP2.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dimethylcyclopentyl)amino]-6-fluorobenzoic acid
CID 79511448
2-fluoro-6-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82736541
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 79522040
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
2-[(1,1-dioxothian-4-yl)amino]-6-fluorobenzoic acid
CID 79522831
N-(2-ethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121623
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152
N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 81310161
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
CID 43115487
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid (CID 79523086) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1NC1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid?
The InChIKey is RKMDXDQWAYMYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c15-10-2-1-3-11(13(10)14(18)19)16-12-8-17-6-4-9(12)5-7-17/h1-3,9,12,16H,4-8H2,(H,18,19).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 79523086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).