1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one

C16H22FNO — CID 121446476

IUPAC1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C16H22FNO/c1-4-16(2,3)15(19)18-10-6-9-14(18)12-7-5-8-13(17)11-12/h5,7-8,11,14H,4,6,9-10H2,1-3H3
InChIKeyLQMYOKSJEPPEAL-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.93
Rot. Bonds3

About 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 121446476) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID121446476
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C16H22FNO/c1-4-16(2,3)15(19)18-10-6-9-14(18)12-7-5-8-13(17)11-12/h5,7-8,11,14H,4,6,9-10H2,1-3H3
InChIKeyLQMYOKSJEPPEAL-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one (CID 121446476) is 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is LQMYOKSJEPPEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-4-16(2,3)15(19)18-10-6-9-14(18)12-7-5-8-13(17)11-12/h5,7-8,11,14H,4,6,9-10H2,1-3H3.
What are the key properties of 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 263.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 121446476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).