(2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate

C9H6F5NO2 — CID 18976955

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate
SMILESNCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F5NO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15/h1-2,15H2
InChIKeyRFSHENFEUBTGSW-UHFFFAOYSA-N
MW255.14 g/mol
LogP1.64
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate

(2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate (PubChem CID 18976955) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate
PubChem CID18976955
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate
SMILESNCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F5NO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15/h1-2,15H2
InChIKeyRFSHENFEUBTGSW-UHFFFAOYSA-N
XLogP1.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate (CID 18976955) is (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate is NCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate?
The InChIKey is RFSHENFEUBTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15/h1-2,15H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate has a molecular weight of 255.14 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-aminopropanoate is sourced from PubChem (CID 18976955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).