N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide

C12H13F3N2O3 — CID 162537495

IUPACN-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N)c(C(=O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-20-7-2-3-9(16)8(6-7)10(18)4-5-17-11(19)12(13,14)15/h2-3,6H,4-5,16H2,1H3,(H,17,19)
InChIKeyFMKQAYGMOBOKEZ-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.53
Rot. Bonds5

About N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide

N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide (PubChem CID 162537495) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide
PubChem CID162537495
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC NameN-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N)c(C(=O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-20-7-2-3-9(16)8(6-7)10(18)4-5-17-11(19)12(13,14)15/h2-3,6H,4-5,16H2,1H3,(H,17,19)
InChIKeyFMKQAYGMOBOKEZ-UHFFFAOYSA-N
XLogP1.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-3-methylthiourea
CID 127047631
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]cyclohexanecarboxamide
CID 11681048
2-amino-5-methoxy-N-(4,4,4-trifluorobutyl)benzamide
CID 115514769
2-amino-5-methoxy-N-(3-methoxypropyl)benzamide
CID 54878569
2-amino-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 60954479
2-amino-5-methoxy-N-propylbenzamide
CID 60954595
2-amino-5-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 54904342
methyl 2-amino-5-methoxybenzoate
CID 13052275
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
4-methoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537590
2-amino-N-(2,2-difluoroethyl)-5-methoxybenzamide
CID 115405286

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide (CID 162537495) is N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide is COc1ccc(N)c(C(=O)CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
The InChIKey is FMKQAYGMOBOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-20-7-2-3-9(16)8(6-7)10(18)4-5-17-11(19)12(13,14)15/h2-3,6H,4-5,16H2,1H3,(H,17,19).
What are the key properties of N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide has a molecular weight of 290.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162537495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).