4-(2-aminoethyl)-3-fluorobenzoic acid

C9H10FNO2 — CID 68728467

IUPAC4-(2-aminoethyl)-3-fluorobenzoic acid
SMILESNCCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C9H10FNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyXSLAVRSIRBOIKV-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.03
Rot. Bonds3

About 4-(2-aminoethyl)-3-fluorobenzoic acid

4-(2-aminoethyl)-3-fluorobenzoic acid (PubChem CID 68728467) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-fluorobenzoic acid
PubChem CID68728467
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name4-(2-aminoethyl)-3-fluorobenzoic acid
SMILESNCCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C9H10FNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyXSLAVRSIRBOIKV-UHFFFAOYSA-N
XLogP1.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
CID 119031649
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
3-(2-aminoethyl)-4-ethoxybenzoic acid
CID 82052276
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-aminoethyl)-3-fluorobenzoic acid (CID 68728467) is 4-(2-aminoethyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-aminoethyl)-3-fluorobenzoic acid is NCCc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-aminoethyl)-3-fluorobenzoic acid?
The InChIKey is XSLAVRSIRBOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13).
What are the key properties of 4-(2-aminoethyl)-3-fluorobenzoic acid?
4-(2-aminoethyl)-3-fluorobenzoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-fluorobenzoic acid is sourced from PubChem (CID 68728467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).