4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid

C10H7F4NO4 — CID 117451112

IUPAC4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNC(CC(=O)O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H7F4NO4/c11-6-4(2(15)1-3(16)17)7(12)9(14)5(8(6)13)10(18)19/h2H,1,15H2,(H,16,17)(H,18,19)
InChIKeyYDKGBWUKJNVBSO-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.42
Rot. Bonds4

About 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid

4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 117451112) has the molecular formula C10H7F4NO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID117451112
Molecular FormulaC10H7F4NO4
Molecular Weight281.16 g/mol
Exact Mass281.03
IUPAC Name4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNC(CC(=O)O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H7F4NO4/c11-6-4(2(15)1-3(16)17)7(12)9(14)5(8(6)13)10(18)19/h2H,1,15H2,(H,16,17)(H,18,19)
InChIKeyYDKGBWUKJNVBSO-UHFFFAOYSA-N
XLogP1.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid (CID 117451112) is 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid is NC(CC(=O)O)c1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is YDKGBWUKJNVBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO4/c11-6-4(2(15)1-3(16)17)7(12)9(14)5(8(6)13)10(18)19/h2H,1,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 281.16 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 117451112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).