4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one

C19H22FNO2S — CID 86952883

IUPAC4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(C2CCCN2C(=O)CCCOc2ccc(F)cc2)s1
InChIInChI=1S/C19H22FNO2S/c1-14-6-11-18(24-14)17-4-2-12-21(17)19(22)5-3-13-23-16-9-7-15(20)8-10-16/h6-11,17H,2-5,12-13H2,1H3
InChIKeyHLXIRSUULIVWDM-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.72
Rot. Bonds6

About 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one

4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 86952883) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID86952883
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(C2CCCN2C(=O)CCCOc2ccc(F)cc2)s1
InChIInChI=1S/C19H22FNO2S/c1-14-6-11-18(24-14)17-4-2-12-21(17)19(22)5-3-13-23-16-9-7-15(20)8-10-16/h6-11,17H,2-5,12-13H2,1H3
InChIKeyHLXIRSUULIVWDM-UHFFFAOYSA-N
XLogP4.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981
4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66261072
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 86952955
3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110217569
1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 95928288
6-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 125010069
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one (CID 86952883) is 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one is Cc1ccc(C2CCCN2C(=O)CCCOc2ccc(F)cc2)s1.
What is the InChIKey of 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is HLXIRSUULIVWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-14-6-11-18(24-14)17-4-2-12-21(17)19(22)5-3-13-23-16-9-7-15(20)8-10-16/h6-11,17H,2-5,12-13H2,1H3.
What are the key properties of 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one?
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 86952883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).