1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one

C14H17ClFNO2 — CID 174615665

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one
SMILESCCOC1(C)CCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C14H17ClFNO2/c1-3-19-14(2)6-7-17(13(14)18)9-10-4-5-11(16)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyJVRQLVIVHMYPAY-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.01
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one

1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one (PubChem CID 174615665) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one
PubChem CID174615665
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one
SMILESCCOC1(C)CCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C14H17ClFNO2/c1-3-19-14(2)6-7-17(13(14)18)9-10-4-5-11(16)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyJVRQLVIVHMYPAY-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one (CID 174615665) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one is CCOC1(C)CCN(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one?
The InChIKey is JVRQLVIVHMYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-3-19-14(2)6-7-17(13(14)18)9-10-4-5-11(16)8-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one?
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one has a molecular weight of 285.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one is sourced from PubChem (CID 174615665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).