1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one

C16H21ClFNO — CID 103048061

IUPAC1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
SMILESCCC(C)(C(=O)Cc1cc(Cl)ccc1F)N1CCCC1
InChIInChI=1S/C16H21ClFNO/c1-3-16(2,19-8-4-5-9-19)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyUTHSNRNZJSVOGJ-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.86
Rot. Bonds5

About 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one

1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one (PubChem CID 103048061) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
PubChem CID103048061
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
SMILESCCC(C)(C(=O)Cc1cc(Cl)ccc1F)N1CCCC1
InChIInChI=1S/C16H21ClFNO/c1-3-16(2,19-8-4-5-9-19)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyUTHSNRNZJSVOGJ-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one (CID 103048061) is 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one is CCC(C)(C(=O)Cc1cc(Cl)ccc1F)N1CCCC1.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
The InChIKey is UTHSNRNZJSVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-3-16(2,19-8-4-5-9-19)15(20)11-12-10-13(17)6-7-14(12)18/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one?
1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one has a molecular weight of 297.80 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one is sourced from PubChem (CID 103048061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).