1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride

C10H11ClF3NO2 — CID 161066314

IUPAC1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCOc1c(N)cc(C(F)(F)F)cc1C(C)=O.Cl
InChIInChI=1S/C10H10F3NO2.ClH/c1-5(15)7-3-6(10(11,12)13)4-8(14)9(7)16-2;/h3-4H,14H2,1-2H3;1H
InChIKeyZICSEWWBIKRXGZ-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.92
Rot. Bonds2

About 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride

1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 161066314) has the molecular formula C10H11ClF3NO2 and a molecular weight of 269.65 g/mol. Its IUPAC name is 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID161066314
Molecular FormulaC10H11ClF3NO2
Molecular Weight269.65 g/mol
Exact Mass269.04
IUPAC Name1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCOc1c(N)cc(C(F)(F)F)cc1C(C)=O.Cl
InChIInChI=1S/C10H10F3NO2.ClH/c1-5(15)7-3-6(10(11,12)13)4-8(14)9(7)16-2;/h3-4H,14H2,1-2H3;1H
InChIKeyZICSEWWBIKRXGZ-UHFFFAOYSA-N
XLogP2.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 161066314) is 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride is COc1c(N)cc(C(F)(F)F)cc1C(C)=O.Cl.
What is the InChIKey of 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is ZICSEWWBIKRXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2.ClH/c1-5(15)7-3-6(10(11,12)13)4-8(14)9(7)16-2;/h3-4H,14H2,1-2H3;1H.
What are the key properties of 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride?
1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 269.65 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-methoxy-5-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 161066314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).