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

C9H11FN2O2 — CID 55273283

IUPAC2-(1,2-diaminoethyl)-3-fluorobenzoic acid
SMILESNCC(N)c1c(F)cccc1C(=O)O
InChIInChI=1S/C9H11FN2O2/c10-6-3-1-2-5(9(13)14)8(6)7(12)4-11/h1-3,7H,4,11-12H2,(H,13,14)
InChIKeyVRDAVGVFXQZESJ-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.48
Rot. Bonds3

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

2-(1,2-diaminoethyl)-3-fluorobenzoic acid (PubChem CID 55273283) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-(1,2-diaminoethyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,2-diaminoethyl)-3-fluorobenzoic acid
PubChem CID55273283
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name2-(1,2-diaminoethyl)-3-fluorobenzoic acid
SMILESNCC(N)c1c(F)cccc1C(=O)O
InChIInChI=1S/C9H11FN2O2/c10-6-3-1-2-5(9(13)14)8(6)7(12)4-11/h1-3,7H,4,11-12H2,(H,13,14)
InChIKeyVRDAVGVFXQZESJ-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

2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 130632959
(1R)-1-(2,6-difluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171223663
2-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55297833
(1S)-1-(2-amino-6-fluorophenyl)ethane-1,2-diamine
CID 66516155
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679
1-(2-fluoro-6-phenoxyphenyl)ethane-1,2-diamine
CID 170894788
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
(2R)-2-amino-2-(2-fluoro-6-hydroxyphenyl)acetic acid
CID 130640522
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaminoethyl)-3-fluorobenzoic acid?
The IUPAC name of 2-(1,2-diaminoethyl)-3-fluorobenzoic acid (CID 55273283) is 2-(1,2-diaminoethyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(1,2-diaminoethyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(1,2-diaminoethyl)-3-fluorobenzoic acid is NCC(N)c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(1,2-diaminoethyl)-3-fluorobenzoic acid?
The InChIKey is VRDAVGVFXQZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-6-3-1-2-5(9(13)14)8(6)7(12)4-11/h1-3,7H,4,11-12H2,(H,13,14).
What are the key properties of 2-(1,2-diaminoethyl)-3-fluorobenzoic acid?
2-(1,2-diaminoethyl)-3-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 2-(1,2-diaminoethyl)-3-fluorobenzoic acid is sourced from PubChem (CID 55273283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).