3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid

C10H9ClFNO2 — CID 150770624

IUPAC3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid
SMILESNc1c(F)c(Cl)cc(C(=O)O)c1C1CC1
InChIInChI=1S/C10H9ClFNO2/c11-6-3-5(10(14)15)7(4-1-2-4)9(13)8(6)12/h3-4H,1-2,13H2,(H,14,15)
InChIKeyJZUAURXLHKHBCK-UHFFFAOYSA-N
MW229.64 g/mol
LogP2.64
Rot. Bonds2

About 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid

3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid (PubChem CID 150770624) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid
PubChem CID150770624
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid
SMILESNc1c(F)c(Cl)cc(C(=O)O)c1C1CC1
InChIInChI=1S/C10H9ClFNO2/c11-6-3-5(10(14)15)7(4-1-2-4)9(13)8(6)12/h3-4H,1-2,13H2,(H,14,15)
InChIKeyJZUAURXLHKHBCK-UHFFFAOYSA-N
XLogP2.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid?
The IUPAC name of 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid (CID 150770624) is 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid?
The canonical SMILES for 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid is Nc1c(F)c(Cl)cc(C(=O)O)c1C1CC1.
What is the InChIKey of 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid?
The InChIKey is JZUAURXLHKHBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c11-6-3-5(10(14)15)7(4-1-2-4)9(13)8(6)12/h3-4H,1-2,13H2,(H,14,15).
What are the key properties of 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid?
3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid has a molecular weight of 229.64 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-cyclopropyl-4-fluorobenzoic acid is sourced from PubChem (CID 150770624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).