4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one

C16H22FNO — CID 55162900

IUPAC4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCC1(C)CCCN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO/c1-16(2)10-4-12-18(16)11-3-5-15(19)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyBYJQYKGMXIMWOS-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.66
Rot. Bonds5

About 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one

4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 55162900) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID55162900
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCC1(C)CCCN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO/c1-16(2)10-4-12-18(16)11-3-5-15(19)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyBYJQYKGMXIMWOS-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one
CID 63217440
5-(2,2-dimethylpyrrolidin-1-yl)pentan-2-one
CID 63217799
N-(2-amino-4-fluorophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butanamide
CID 63215697
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
3-(2,2-dimethylpyrrolidin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 63217889
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-methylpiperazine-2,5-dione
CID 79937414
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10498808
2-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl]-N,N-dimethylpropanamide
CID 56992514

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one (CID 55162900) is 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one is CC1(C)CCCN1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is BYJQYKGMXIMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-16(2)10-4-12-18(16)11-3-5-15(19)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one?
4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 263.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 55162900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).