5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one

C14H17ClFNO — CID 104687883

IUPAC5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cc2ccc(Cl)c(F)c2)CCC(=O)N1
InChIInChI=1S/C14H17ClFNO/c1-9(2)14(6-5-13(18)17-14)8-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyHLMMFUDYMJKHOP-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.33
Rot. Bonds3

About 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one

5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one (PubChem CID 104687883) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
PubChem CID104687883
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cc2ccc(Cl)c(F)c2)CCC(=O)N1
InChIInChI=1S/C14H17ClFNO/c1-9(2)14(6-5-13(18)17-14)8-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyHLMMFUDYMJKHOP-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one (CID 104687883) is 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one is CC(C)C1(Cc2ccc(Cl)c(F)c2)CCC(=O)N1.
What is the InChIKey of 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is HLMMFUDYMJKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-9(2)14(6-5-13(18)17-14)8-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one?
5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 269.75 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenyl)methyl]-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104687883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).