4-(2-aminoethyl)-3,5-difluorobenzoic acid

C9H9F2NO2 — CID 117289746

IUPAC4-(2-aminoethyl)-3,5-difluorobenzoic acid
SMILESNCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H9F2NO2/c10-7-3-5(9(13)14)4-8(11)6(7)1-2-12/h3-4H,1-2,12H2,(H,13,14)
InChIKeySUMRHJHYRUKCSX-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.16
Rot. Bonds3

About 4-(2-aminoethyl)-3,5-difluorobenzoic acid

4-(2-aminoethyl)-3,5-difluorobenzoic acid (PubChem CID 117289746) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-3,5-difluorobenzoic acid
PubChem CID117289746
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name4-(2-aminoethyl)-3,5-difluorobenzoic acid
SMILESNCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H9F2NO2/c10-7-3-5(9(13)14)4-8(11)6(7)1-2-12/h3-4H,1-2,12H2,(H,13,14)
InChIKeySUMRHJHYRUKCSX-UHFFFAOYSA-N
XLogP1.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2-aminoethyl)-3,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(2-aminoethyl)-3,5-difluorobenzoic acid (CID 117289746) is 4-(2-aminoethyl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(2-aminoethyl)-3,5-difluorobenzoic acid is NCCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-aminoethyl)-3,5-difluorobenzoic acid?
The InChIKey is SUMRHJHYRUKCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-7-3-5(9(13)14)4-8(11)6(7)1-2-12/h3-4H,1-2,12H2,(H,13,14).
What are the key properties of 4-(2-aminoethyl)-3,5-difluorobenzoic acid?
4-(2-aminoethyl)-3,5-difluorobenzoic acid has a molecular weight of 201.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 117289746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).