1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one

C14H18ClNO — CID 17926

IUPAC1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c15-13-7-5-12(6-8-13)14(17)4-3-11-16-9-1-2-10-16/h5-8H,1-4,9-11H2
InChIKeyVPTUKCWZIASSEN-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one

1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 17926) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one
PubChem CID17926
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c15-13-7-5-12(6-8-13)14(17)4-3-11-16-9-1-2-10-16/h5-8H,1-4,9-11H2
InChIKeyVPTUKCWZIASSEN-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one (CID 17926) is 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one is O=C(CCCN1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is VPTUKCWZIASSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-13-7-5-12(6-8-13)14(17)4-3-11-16-9-1-2-10-16/h5-8H,1-4,9-11H2.
What are the key properties of 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one?
1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 251.76 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 17926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).