4-amino-2,3,5-trifluorobenzoic acid

C7H4F3NO2 — CID 14501378

IUPAC4-amino-2,3,5-trifluorobenzoic acid
SMILESNc1c(F)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)5(10)6(3)11/h1H,11H2,(H,12,13)
InChIKeyRLVOSLQIZYMCCT-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.38
Rot. Bonds1

About 4-amino-2,3,5-trifluorobenzoic acid

4-amino-2,3,5-trifluorobenzoic acid (PubChem CID 14501378) has the molecular formula C7H4F3NO2 and a molecular weight of 191.11 g/mol. Its IUPAC name is 4-amino-2,3,5-trifluorobenzoic acid.

Molecular Properties

Compound Name4-amino-2,3,5-trifluorobenzoic acid
PubChem CID14501378
Molecular FormulaC7H4F3NO2
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name4-amino-2,3,5-trifluorobenzoic acid
SMILESNc1c(F)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)5(10)6(3)11/h1H,11H2,(H,12,13)
InChIKeyRLVOSLQIZYMCCT-UHFFFAOYSA-N
XLogP1.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5-trifluorobenzoic acid?
The IUPAC name of 4-amino-2,3,5-trifluorobenzoic acid (CID 14501378) is 4-amino-2,3,5-trifluorobenzoic acid.
What is the SMILES notation for 4-amino-2,3,5-trifluorobenzoic acid?
The canonical SMILES for 4-amino-2,3,5-trifluorobenzoic acid is Nc1c(F)cc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-amino-2,3,5-trifluorobenzoic acid?
The InChIKey is RLVOSLQIZYMCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)5(10)6(3)11/h1H,11H2,(H,12,13).
What are the key properties of 4-amino-2,3,5-trifluorobenzoic acid?
4-amino-2,3,5-trifluorobenzoic acid has a molecular weight of 191.11 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,5-trifluorobenzoic acid is sourced from PubChem (CID 14501378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).