1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone

C10H8F3NO2 — CID 87737254

IUPAC1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone
SMILESCC(=O)c1c(N)c(F)c(F)c(F)c1C(C)=O
InChIInChI=1S/C10H8F3NO2/c1-3(15)5-6(4(2)16)10(14)9(13)8(12)7(5)11/h14H2,1-2H3
InChIKeyJBSPXAFYVJPXJO-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.09
Rot. Bonds2

About 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone

1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone (PubChem CID 87737254) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone
PubChem CID87737254
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone
SMILESCC(=O)c1c(N)c(F)c(F)c(F)c1C(C)=O
InChIInChI=1S/C10H8F3NO2/c1-3(15)5-6(4(2)16)10(14)9(13)8(12)7(5)11/h14H2,1-2H3
InChIKeyJBSPXAFYVJPXJO-UHFFFAOYSA-N
XLogP2.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
CID 139669187
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)ethanone
CID 19004302
1-[2-(dimethylamino)-3,4,5,6-tetrafluorophenyl]ethanone
CID 23235323
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796
1-(2,3-difluoro-4,5,6-trimethylphenyl)ethanone
CID 123835256
diazanium;4-amino-3,5,6-trifluorophthalate
CID 139777270
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
CID 174602610
azane;2,3,4,5,6-pentafluoroaniline
CID 172821602
1-(2,3,5,6-tetrafluoro-4-propylphenyl)ethanone
CID 165347604
1-(6-amino-2,4-difluoro-3-iodophenyl)ethanone
CID 164916898
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone (CID 87737254) is 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone is CC(=O)c1c(N)c(F)c(F)c(F)c1C(C)=O.
What is the InChIKey of 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone?
The InChIKey is JBSPXAFYVJPXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-3(15)5-6(4(2)16)10(14)9(13)8(12)7(5)11/h14H2,1-2H3.
What are the key properties of 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone?
1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone has a molecular weight of 231.17 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 87737254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).