1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone

C9H5F6NO2 — CID 98460898

IUPAC1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
SMILESNc1ccc(OC(F)(F)F)cc1C(=O)C(F)(F)F
InChIInChI=1S/C9H5F6NO2/c10-8(11,12)7(17)5-3-4(1-2-6(5)16)18-9(13,14)15/h1-3H,16H2
InChIKeyQDTYJKHLFFVMHY-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.91
Rot. Bonds2

About 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone

1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone (PubChem CID 98460898) has the molecular formula C9H5F6NO2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
PubChem CID98460898
Molecular FormulaC9H5F6NO2
Molecular Weight273.13 g/mol
Exact Mass273.02
IUPAC Name1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
SMILESNc1ccc(OC(F)(F)F)cc1C(=O)C(F)(F)F
InChIInChI=1S/C9H5F6NO2/c10-8(11,12)7(17)5-3-4(1-2-6(5)16)18-9(13,14)15/h1-3H,16H2
InChIKeyQDTYJKHLFFVMHY-UHFFFAOYSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
[2-amino-5-(trifluoromethoxy)phenyl]-pyridin-3-ylmethanone
CID 134621330
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
1-[2-amino-5-(dimethylamino)phenyl]-2,2,2-trifluoroethanone
CID 100939394
2-amino-N-isoquinolin-4-yl-5-(trifluoromethoxy)benzamide
CID 166085813
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482579
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
1-(2-amino-5-fluorophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 66660404

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone (CID 98460898) is 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone is Nc1ccc(OC(F)(F)F)cc1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is QDTYJKHLFFVMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO2/c10-8(11,12)7(17)5-3-4(1-2-6(5)16)18-9(13,14)15/h1-3H,16H2.
What are the key properties of 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 273.13 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 98460898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).