2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one

C14H15F2NO2 — CID 57052899

IUPAC2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one
SMILESC/N=C1\CC(C)C(=O)C1c1cccc(OC(F)F)c1
InChIInChI=1S/C14H15F2NO2/c1-8-6-11(17-2)12(13(8)18)9-4-3-5-10(7-9)19-14(15)16/h3-5,7-8,12,14H,6H2,1-2H3/b17-11+
InChIKeyWYDPFTZZXVKOJZ-GZTJUZNOSA-N
MW267.27 g/mol
LogP3.05
Rot. Bonds3

About 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one

2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one (PubChem CID 57052899) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one
PubChem CID57052899
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one
SMILESC/N=C1\CC(C)C(=O)C1c1cccc(OC(F)F)c1
InChIInChI=1S/C14H15F2NO2/c1-8-6-11(17-2)12(13(8)18)9-4-3-5-10(7-9)19-14(15)16/h3-5,7-8,12,14H,6H2,1-2H3/b17-11+
InChIKeyWYDPFTZZXVKOJZ-GZTJUZNOSA-N
XLogP3.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one (CID 57052899) is 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one is C/N=C1\CC(C)C(=O)C1c1cccc(OC(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one?
The InChIKey is WYDPFTZZXVKOJZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-8-6-11(17-2)12(13(8)18)9-4-3-5-10(7-9)19-14(15)16/h3-5,7-8,12,14H,6H2,1-2H3/b17-11+.
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one?
2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one has a molecular weight of 267.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-5-methyl-3-methyliminocyclopentan-1-one is sourced from PubChem (CID 57052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).