1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

C16H22FNO — CID 79069554

IUPAC1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)c1cc(F)ccc1C)N1CCCC1
InChIInChI=1S/C16H22FNO/c1-4-16(3,18-9-5-6-10-18)15(19)14-11-13(17)8-7-12(14)2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyIKLHNDYFAGVPEO-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.58
Rot. Bonds4

About 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 79069554) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID79069554
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)c1cc(F)ccc1C)N1CCCC1
InChIInChI=1S/C16H22FNO/c1-4-16(3,18-9-5-6-10-18)15(19)14-11-13(17)8-7-12(14)2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyIKLHNDYFAGVPEO-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79065201
1-(2-chloro-5-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 105394302
1-(3-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79069623
2-methyl-1-(4-methyl-3-pyridinyl)-2-pyrrolidin-1-ylbutan-1-one
CID 79069628
1-(2,5-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79069321
2-(diethylamino)-1-(5-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 79063557
2,2-difluoro-1-(5-fluoro-2-methylphenyl)propan-1-one
CID 131035867
1-(2,4-difluorophenyl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 79045460
2-ethyl-1-(3-fluoro-4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one
CID 107128353
1-(2-fluoro-4,6-dimethylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 106880851
1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79058805
1-(3-fluoro-5-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 79705373

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (CID 79069554) is 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is CCC(C)(C(=O)c1cc(F)ccc1C)N1CCCC1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is IKLHNDYFAGVPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-4-16(3,18-9-5-6-10-18)15(19)14-11-13(17)8-7-12(14)2/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 263.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 79069554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).