1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one

C14H17ClFNO — CID 103042658

IUPAC1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
SMILESO=C(CCC1CCNC1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO/c15-13-8-11(2-4-14(13)16)7-12(18)3-1-10-5-6-17-9-10/h2,4,8,10,17H,1,3,5-7,9H2
InChIKeyCDZLFSVCKJVRMW-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.98
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one

1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 103042658) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
PubChem CID103042658
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
SMILESO=C(CCC1CCNC1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO/c15-13-8-11(2-4-14(13)16)7-12(18)3-1-10-5-6-17-9-10/h2,4,8,10,17H,1,3,5-7,9H2
InChIKeyCDZLFSVCKJVRMW-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one (CID 103042658) is 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one is O=C(CCC1CCNC1)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is CDZLFSVCKJVRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c15-13-8-11(2-4-14(13)16)7-12(18)3-1-10-5-6-17-9-10/h2,4,8,10,17H,1,3,5-7,9H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 269.75 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 103042658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).