5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

C16H18F3NO2 — CID 22153223

IUPAC5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCCC1CC(NCOC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H18F3NO2/c1-3-10-8-13(20-9-22-2)14(15(10)21)11-5-4-6-12(7-11)16(17,18)19/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyAWXWWQJALVBVBX-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.61
Rot. Bonds5

About 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 22153223) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
PubChem CID22153223
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCCC1CC(NCOC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H18F3NO2/c1-3-10-8-13(20-9-22-2)14(15(10)21)11-5-4-6-12(7-11)16(17,18)19/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyAWXWWQJALVBVBX-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-Trifluoromethylphenyl)-3-amino-5-phenyl-2-cyclopentenone
CID 15672494
2-(3-Trifluoromethylphenyl)-3-amino-5-propyl-2-cyclopentenone
CID 15672495
3-Trifluoromethylphenyl-3-Ethylamino-5-Propyl-2-Cyclopentenone
CID 15672496
3-Amino-5-methyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 15672498
3-Amino-5-ethyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 15672499
5-Ethyl-3-(methylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 15672500
3-(Methylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 15672501
3-(Ethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 15672503
3-Amino-5-(fluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153066
3-(Ethylsulfanylmethylamino)-5-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153070
Methyl 2-[[3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]amino]butanoate
CID 22153072
3-(Ethylamino)-5-prop-2-enyl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153088

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (CID 22153223) is 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is CCC1CC(NCOC)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is AWXWWQJALVBVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-3-10-8-13(20-9-22-2)14(15(10)21)11-5-4-6-12(7-11)16(17,18)19/h4-7,10,20H,3,8-9H2,1-2H3.
What are the key properties of 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 313.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 22153223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).