[3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone

C13H15F3N2O3 — CID 116628583

IUPAC[3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone
SMILESCC1COCCN1C(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C13H15F3N2O3/c1-8-7-20-5-4-18(8)12(19)9-2-3-11(10(17)6-9)21-13(14,15)16/h2-3,6,8H,4-5,7,17H2,1H3
InChIKeyJQPKZUTZZBVSKG-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.03
Rot. Bonds2

About [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone

[3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone (PubChem CID 116628583) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone
PubChem CID116628583
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name[3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone
SMILESCC1COCCN1C(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C13H15F3N2O3/c1-8-7-20-5-4-18(8)12(19)9-2-3-11(10(17)6-9)21-13(14,15)16/h2-3,6,8H,4-5,7,17H2,1H3
InChIKeyJQPKZUTZZBVSKG-UHFFFAOYSA-N
XLogP2.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone?
The IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone (CID 116628583) is [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone?
The canonical SMILES for [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone is CC1COCCN1C(=O)c1ccc(OC(F)(F)F)c(N)c1.
What is the InChIKey of [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone?
The InChIKey is JQPKZUTZZBVSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-7-20-5-4-18(8)12(19)9-2-3-11(10(17)6-9)21-13(14,15)16/h2-3,6,8H,4-5,7,17H2,1H3.
What are the key properties of [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone?
[3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone has a molecular weight of 304.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethoxy)phenyl]-(3-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 116628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).