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

C8H5F4NO2 — CID 53404193

IUPAC4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNCc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C8H5F4NO2/c9-4-2(1-13)5(10)7(12)3(6(4)11)8(14)15/h1,13H2,(H,14,15)
InChIKeyRCLQJXABGUNWFC-UHFFFAOYSA-N
MW223.12 g/mol
LogP1.40
Rot. Bonds2

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

4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 53404193) has the molecular formula C8H5F4NO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID53404193
Molecular FormulaC8H5F4NO2
Molecular Weight223.12 g/mol
Exact Mass223.03
IUPAC Name4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNCc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C8H5F4NO2/c9-4-2(1-13)5(10)7(12)3(6(4)11)8(14)15/h1,13H2,(H,14,15)
InChIKeyRCLQJXABGUNWFC-UHFFFAOYSA-N
XLogP1.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 51.40
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-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid (CID 53404193) is 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid is NCc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is RCLQJXABGUNWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2/c9-4-2(1-13)5(10)7(12)3(6(4)11)8(14)15/h1,13H2,(H,14,15).
What are the key properties of 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 223.12 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 53404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).