4-(2-amino-2-fluoroethyl)benzoic acid

C9H10FNO2 — CID 174539215

IUPAC4-(2-amino-2-fluoroethyl)benzoic acid
SMILESNC(F)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10FNO2/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyUYVJTFMTHCNPGM-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.18
Rot. Bonds3

About 4-(2-amino-2-fluoroethyl)benzoic acid

4-(2-amino-2-fluoroethyl)benzoic acid (PubChem CID 174539215) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-(2-amino-2-fluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-2-fluoroethyl)benzoic acid
PubChem CID174539215
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name4-(2-amino-2-fluoroethyl)benzoic acid
SMILESNC(F)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10FNO2/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyUYVJTFMTHCNPGM-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-fluoroethyl)benzoic acid?
The IUPAC name of 4-(2-amino-2-fluoroethyl)benzoic acid (CID 174539215) is 4-(2-amino-2-fluoroethyl)benzoic acid.
What is the SMILES notation for 4-(2-amino-2-fluoroethyl)benzoic acid?
The canonical SMILES for 4-(2-amino-2-fluoroethyl)benzoic acid is NC(F)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-amino-2-fluoroethyl)benzoic acid?
The InChIKey is UYVJTFMTHCNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13).
What are the key properties of 4-(2-amino-2-fluoroethyl)benzoic acid?
4-(2-amino-2-fluoroethyl)benzoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-fluoroethyl)benzoic acid is sourced from PubChem (CID 174539215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).