3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one

C12H22F2N2O3 — CID 103209063

IUPAC3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C12H22F2N2O3/c13-11(14)10-19-9-2-12(18)16-4-1-3-15(5-6-16)7-8-17/h11,17H,1-10H2
InChIKeyYFMFAJAWBOJJPV-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.18
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 103209063) has the molecular formula C12H22F2N2O3 and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID103209063
Molecular FormulaC12H22F2N2O3
Molecular Weight280.31 g/mol
Exact Mass280.16
IUPAC Name3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C12H22F2N2O3/c13-11(14)10-19-9-2-12(18)16-4-1-3-15(5-6-16)7-8-17/h11,17H,1-10H2
InChIKeyYFMFAJAWBOJJPV-UHFFFAOYSA-N
XLogP0.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 103211602
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
3-(2,2-difluoroethoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224846
3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310175
3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 103209043
3-(2,2-difluoroethoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 103206343
1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
CID 103526870
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60841644
2-(2-fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308316
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 79261520
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 60645190

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one (CID 103209063) is 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCOCC(F)F)N1CCCN(CCO)CC1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YFMFAJAWBOJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O3/c13-11(14)10-19-9-2-12(18)16-4-1-3-15(5-6-16)7-8-17/h11,17H,1-10H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 280.31 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 103209063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).