2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone

C15H18FNO3 — CID 163351429

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1COc2ccccc2O1)N1CCC(CF)C1
InChIInChI=1S/C15H18FNO3/c16-8-11-5-6-17(9-11)15(18)7-12-10-19-13-3-1-2-4-14(13)20-12/h1-4,11-12H,5-10H2
InChIKeyFJPYUJIIQGEGHT-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.03
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 163351429) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID163351429
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1COc2ccccc2O1)N1CCC(CF)C1
InChIInChI=1S/C15H18FNO3/c16-8-11-5-6-17(9-11)15(18)7-12-10-19-13-3-1-2-4-14(13)20-12/h1-4,11-12H,5-10H2
InChIKeyFJPYUJIIQGEGHT-UHFFFAOYSA-N
XLogP2.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-morpholin-4-ylethanone
CID 7332710
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 92576418
1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
CID 128562927
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541069
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)ethanone
CID 128559841
1-(3-benzylpyrrolidin-1-yl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 154849568
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone (CID 163351429) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone is O=C(CC1COc2ccccc2O1)N1CCC(CF)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FJPYUJIIQGEGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-8-11-5-6-17(9-11)15(18)7-12-10-19-13-3-1-2-4-14(13)20-12/h1-4,11-12H,5-10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 279.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163351429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).