2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone

C15H18BrF2NO2 — CID 106272670

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
SMILESCCCNC1COCC1C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2NO2/c1-2-5-19-13-8-21-7-10(13)14(20)6-9-12(17)4-3-11(16)15(9)18/h3-4,10,13,19H,2,5-8H2,1H3
InChIKeyFZAUCLMCUXEGFJ-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.85
Rot. Bonds6

About 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone

2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone (PubChem CID 106272670) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
PubChem CID106272670
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
SMILESCCCNC1COCC1C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H18BrF2NO2/c1-2-5-19-13-8-21-7-10(13)14(20)6-9-12(17)4-3-11(16)15(9)18/h3-4,10,13,19H,2,5-8H2,1H3
InChIKeyFZAUCLMCUXEGFJ-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichlorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587823
1-[4-(propylamino)oxolan-3-yl]pentan-1-one
CID 116587714
N-(2-bromo-4-fluorophenyl)-4-(propylamino)oxolane-3-carboxamide
CID 66254786
1-[4-(propylamino)oxolan-3-yl]undecan-1-one
CID 116587751
1-[4-(propylamino)oxolan-3-yl]-2-pyridin-3-ylethanone
CID 116587805
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
4,4,4-trifluoro-1-[4-(propylamino)oxolan-3-yl]butan-1-one
CID 116587884
N-(4-fluorophenyl)-4-(propylamino)oxolane-3-carboxamide
CID 66255163
N-[(2-fluorophenyl)methyl]-N-methyl-4-(propylamino)oxolane-3-carboxamide
CID 66256505
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
2-methyl-1-[4-(propylamino)oxolan-3-yl]propan-1-one
CID 116587663

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone (CID 106272670) is 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone is CCCNC1COCC1C(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
The InChIKey is FZAUCLMCUXEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-2-5-19-13-8-21-7-10(13)14(20)6-9-12(17)4-3-11(16)15(9)18/h3-4,10,13,19H,2,5-8H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone has a molecular weight of 362.21 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone is sourced from PubChem (CID 106272670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).