1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one

C15H19ClFNO — CID 102857236

IUPAC1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(Cl)c1F)N1CCCC1
InChIInChI=1S/C15H19ClFNO/c1-15(2,18-8-3-4-9-18)13(19)10-11-6-5-7-12(16)14(11)17/h5-7H,3-4,8-10H2,1-2H3
InChIKeyNEWUYKKJFWNCGL-UHFFFAOYSA-N
MW283.77 g/mol
LogP3.47
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one

1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one (PubChem CID 102857236) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
PubChem CID102857236
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1cccc(Cl)c1F)N1CCCC1
InChIInChI=1S/C15H19ClFNO/c1-15(2,18-8-3-4-9-18)13(19)10-11-6-5-7-12(16)14(11)17/h5-7H,3-4,8-10H2,1-2H3
InChIKeyNEWUYKKJFWNCGL-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one (CID 102857236) is 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one is CC(C)(C(=O)Cc1cccc(Cl)c1F)N1CCCC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
The InChIKey is NEWUYKKJFWNCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c1-15(2,18-8-3-4-9-18)13(19)10-11-6-5-7-12(16)14(11)17/h5-7H,3-4,8-10H2,1-2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one?
1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one has a molecular weight of 283.77 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 102857236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).