5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid

C11H12F2N2O2 — CID 80560599

IUPAC5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
SMILESNC1CC(Nc2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C11H12F2N2O2/c12-8-4-9(13)10(3-7(8)11(16)17)15-6-1-5(14)2-6/h3-6,15H,1-2,14H2,(H,16,17)
InChIKeyLTABSOJSAXYJRJ-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.56
Rot. Bonds3

About 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid

5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid (PubChem CID 80560599) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
PubChem CID80560599
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
SMILESNC1CC(Nc2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C11H12F2N2O2/c12-8-4-9(13)10(3-7(8)11(16)17)15-6-1-5(14)2-6/h3-6,15H,1-2,14H2,(H,16,17)
InChIKeyLTABSOJSAXYJRJ-UHFFFAOYSA-N
XLogP1.56
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
CID 64502134
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
1-N-(5-bromo-2,4-difluorophenyl)cyclobutane-1,3-diamine
CID 102853239
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
CID 43737100
5-(cyclohexylamino)-2,4-difluorobenzamide
CID 43673780
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
3-[(3-aminocyclopentyl)amino]-4-fluorobenzoic acid
CID 79461554
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid (CID 80560599) is 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid is NC1CC(Nc2cc(C(=O)O)c(F)cc2F)C1.
What is the InChIKey of 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is LTABSOJSAXYJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-8-4-9(13)10(3-7(8)11(16)17)15-6-1-5(14)2-6/h3-6,15H,1-2,14H2,(H,16,17).
What are the key properties of 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid?
5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 242.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 80560599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).