3-(1,2-diaminoethyl)-5-fluorobenzoic acid

C9H11FN2O2 — CID 77130837

IUPAC3-(1,2-diaminoethyl)-5-fluorobenzoic acid
SMILESNCC(N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C9H11FN2O2/c10-7-2-5(8(12)4-11)1-6(3-7)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)
InChIKeyULPJNESKGPCPSN-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.48
Rot. Bonds3

About 3-(1,2-diaminoethyl)-5-fluorobenzoic acid

3-(1,2-diaminoethyl)-5-fluorobenzoic acid (PubChem CID 77130837) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 3-(1,2-diaminoethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1,2-diaminoethyl)-5-fluorobenzoic acid
PubChem CID77130837
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name3-(1,2-diaminoethyl)-5-fluorobenzoic acid
SMILESNCC(N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C9H11FN2O2/c10-7-2-5(8(12)4-11)1-6(3-7)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)
InChIKeyULPJNESKGPCPSN-UHFFFAOYSA-N
XLogP0.48
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
CID 131080638
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
3-(1-cyanoethyl)-5-fluorobenzoic acid
CID 130135358
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
CID 174924013
4-(1,2-diaminoethyl)-2,6-difluorophenol
CID 55272259
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethanone
CID 84773566
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
(2S)-2-amino-2-(3,5-difluorophenyl)ethanol
CID 55278901

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diaminoethyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(1,2-diaminoethyl)-5-fluorobenzoic acid (CID 77130837) is 3-(1,2-diaminoethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(1,2-diaminoethyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(1,2-diaminoethyl)-5-fluorobenzoic acid is NCC(N)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(1,2-diaminoethyl)-5-fluorobenzoic acid?
The InChIKey is ULPJNESKGPCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-7-2-5(8(12)4-11)1-6(3-7)9(13)14/h1-3,8H,4,11-12H2,(H,13,14).
What are the key properties of 3-(1,2-diaminoethyl)-5-fluorobenzoic acid?
3-(1,2-diaminoethyl)-5-fluorobenzoic acid has a molecular weight of 198.20 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diaminoethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 77130837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).