3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one

C13H13F2NO2 — CID 22153100

IUPAC3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one
SMILESCC1CC(N)=C(c2cccc(OC(F)F)c2)C1=O
InChIInChI=1S/C13H13F2NO2/c1-7-5-10(16)11(12(7)17)8-3-2-4-9(6-8)18-13(14)15/h2-4,6-7,13H,5,16H2,1H3
InChIKeyNGZCIVZSWWXQSJ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.57
Rot. Bonds3

About 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one

3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one (PubChem CID 22153100) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one
PubChem CID22153100
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one
SMILESCC1CC(N)=C(c2cccc(OC(F)F)c2)C1=O
InChIInChI=1S/C13H13F2NO2/c1-7-5-10(16)11(12(7)17)8-3-2-4-9(6-8)18-13(14)15/h2-4,6-7,13H,5,16H2,1H3
InChIKeyNGZCIVZSWWXQSJ-UHFFFAOYSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one?
The IUPAC name of 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one (CID 22153100) is 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one is CC1CC(N)=C(c2cccc(OC(F)F)c2)C1=O.
What is the InChIKey of 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one?
The InChIKey is NGZCIVZSWWXQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-7-5-10(16)11(12(7)17)8-3-2-4-9(6-8)18-13(14)15/h2-4,6-7,13H,5,16H2,1H3.
What are the key properties of 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one?
3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one has a molecular weight of 253.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(difluoromethoxy)phenyl]-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 22153100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).