4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid

C9H7F4NO2 — CID 117345930

IUPAC4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNCCc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H7F4NO2/c10-5-3(1-2-14)6(11)8(13)4(7(5)12)9(15)16/h1-2,14H2,(H,15,16)
InChIKeyYNDZJKIATAOTRF-UHFFFAOYSA-N
MW237.15 g/mol
LogP1.44
Rot. Bonds3

About 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid

4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 117345930) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID117345930
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Name4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNCCc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H7F4NO2/c10-5-3(1-2-14)6(11)8(13)4(7(5)12)9(15)16/h1-2,14H2,(H,15,16)
InChIKeyYNDZJKIATAOTRF-UHFFFAOYSA-N
XLogP1.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid (CID 117345930) is 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid is NCCc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is YNDZJKIATAOTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c10-5-3(1-2-14)6(11)8(13)4(7(5)12)9(15)16/h1-2,14H2,(H,15,16).
What are the key properties of 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 237.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 117345930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).