ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate

C13H16F3NO2 — CID 176727161

IUPACethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(CC(C)N)ccc1F
InChIInChI=1S/C13H16F3NO2/c1-3-19-12(18)13(15,16)10-7-9(6-8(2)17)4-5-11(10)14/h4-5,7-8H,3,6,17H2,1-2H3
InChIKeyNROFNSTXCSNBMU-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate

ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate (PubChem CID 176727161) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate
PubChem CID176727161
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(CC(C)N)ccc1F
InChIInChI=1S/C13H16F3NO2/c1-3-19-12(18)13(15,16)10-7-9(6-8(2)17)4-5-11(10)14/h4-5,7-8H,3,6,17H2,1-2H3
InChIKeyNROFNSTXCSNBMU-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate (CID 176727161) is ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc(CC(C)N)ccc1F.
What is the InChIKey of ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate?
The InChIKey is NROFNSTXCSNBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-19-12(18)13(15,16)10-7-9(6-8(2)17)4-5-11(10)14/h4-5,7-8H,3,6,17H2,1-2H3.
What are the key properties of ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate?
ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate has a molecular weight of 275.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate is sourced from PubChem (CID 176727161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).