1-(4-amino-2,3,5-trifluorophenyl)ethanone

C8H6F3NO — CID 53402796

IUPAC1-(4-amino-2,3,5-trifluorophenyl)ethanone
SMILESCC(=O)c1cc(F)c(N)c(F)c1F
InChIInChI=1S/C8H6F3NO/c1-3(13)4-2-5(9)8(12)7(11)6(4)10/h2H,12H2,1H3
InChIKeyFKRBAVMUAANWMH-UHFFFAOYSA-N
MW189.14 g/mol
LogP1.89
Rot. Bonds1

About 1-(4-amino-2,3,5-trifluorophenyl)ethanone

1-(4-amino-2,3,5-trifluorophenyl)ethanone (PubChem CID 53402796) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 1-(4-amino-2,3,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-2,3,5-trifluorophenyl)ethanone
PubChem CID53402796
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name1-(4-amino-2,3,5-trifluorophenyl)ethanone
SMILESCC(=O)c1cc(F)c(N)c(F)c1F
InChIInChI=1S/C8H6F3NO/c1-3(13)4-2-5(9)8(12)7(11)6(4)10/h2H,12H2,1H3
InChIKeyFKRBAVMUAANWMH-UHFFFAOYSA-N
XLogP1.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 1-(4-amino-2,3,5-trifluorophenyl)ethanone?
The IUPAC name of 1-(4-amino-2,3,5-trifluorophenyl)ethanone (CID 53402796) is 1-(4-amino-2,3,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(4-amino-2,3,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-(4-amino-2,3,5-trifluorophenyl)ethanone is CC(=O)c1cc(F)c(N)c(F)c1F.
What is the InChIKey of 1-(4-amino-2,3,5-trifluorophenyl)ethanone?
The InChIKey is FKRBAVMUAANWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c1-3(13)4-2-5(9)8(12)7(11)6(4)10/h2H,12H2,1H3.
What are the key properties of 1-(4-amino-2,3,5-trifluorophenyl)ethanone?
1-(4-amino-2,3,5-trifluorophenyl)ethanone has a molecular weight of 189.14 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3,5-trifluorophenyl)ethanone is sourced from PubChem (CID 53402796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).