1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one

C16H22FNO2 — CID 64597984

IUPAC1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESCOCC1CCN(CCCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2/c1-20-12-13-8-10-18(11-13)9-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChIKeyIYOQJERIIHXNKL-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.76
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 64597984) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID64597984
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESCOCC1CCN(CCCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2/c1-20-12-13-8-10-18(11-13)9-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChIKeyIYOQJERIIHXNKL-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
1-(4-fluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560244
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560243
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methoxy]benzoic acid
CID 69153756
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
CID 95560254
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one
CID 68892891
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
1-(3-fluorophenyl)-3-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 63972803

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one (CID 64597984) is 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one is COCC1CCN(CCCC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is IYOQJERIIHXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-20-12-13-8-10-18(11-13)9-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 279.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 64597984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).