1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone

C9H7ClF3NO2 — CID 15923091

IUPAC1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(Cl)cc(C(=O)C(F)(F)F)c1N
InChIInChI=1S/C9H7ClF3NO2/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3H,14H2,1H3
InChIKeyUTPZPJCLOXKMQI-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.68
Rot. Bonds2

About 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone

1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 15923091) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID15923091
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(Cl)cc(C(=O)C(F)(F)F)c1N
InChIInChI=1S/C9H7ClF3NO2/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3H,14H2,1H3
InChIKeyUTPZPJCLOXKMQI-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.68
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

1-(2-amino-5-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
CID 18386558
1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131526444
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
2-chloro-1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171028469
1-(5-chloro-2-fluoro-3-methoxyphenyl)ethanone
CID 84671092
1-[5-chloro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 75529973
1-(4-amino-2-chloro-5-methoxyphenyl)ethanone
CID 53402810
1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone
CID 19821152
2-acetyl-4-chloro-6-methoxybenzaldehyde
CID 171002394
N-(3-amino-4-methoxyphenyl)-5-chloro-2-methoxybenzamide
CID 43599928
N-(2-bromo-4-chloro-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 166517759
1-[5-chloro-3-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171002694

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone (CID 15923091) is 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone is COc1cc(Cl)cc(C(=O)C(F)(F)F)c1N.
What is the InChIKey of 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is UTPZPJCLOXKMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 253.61 g/mol, XLogP of 2.68, 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-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 15923091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).