[3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium

C12H26F2NO2+ — CID 58194912

IUPAC[3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(O)COCCC(F)F
InChIInChI=1S/C12H26F2NO2/c1-4-15(5-2,6-3)9-11(16)10-17-8-7-12(13)14/h11-12,16H,4-10H2,1-3H3/q+1
InChIKeyCEUDRJWSXVZAGS-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.90
Rot. Bonds10

About [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium

[3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium (PubChem CID 58194912) has the molecular formula C12H26F2NO2+ and a molecular weight of 254.34 g/mol. Its IUPAC name is [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium.

Molecular Properties

Compound Name[3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium
PubChem CID58194912
Molecular FormulaC12H26F2NO2+
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC Name[3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(O)COCCC(F)F
InChIInChI=1S/C12H26F2NO2/c1-4-15(5-2,6-3)9-11(16)10-17-8-7-12(13)14/h11-12,16H,4-10H2,1-3H3/q+1
InChIKeyCEUDRJWSXVZAGS-UHFFFAOYSA-N
XLogP1.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 13147009
2-Propanol, 1-butoxy-3-(diethylamino)-
CID 208770
1-tert-Butoxy-3-(diethylamino)propan-2-ol
CID 3078054
1,7-Didiethylamino-2,6-dihydroxy-4-oxaheptane
CID 559880
1-(Diethylamino)-3-methoxypropan-2-ol
CID 3726144
1-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 4829656
N-methyl-N-[2-hydroxy-6,6,7,7-tetrafluoro-4-oxa-heptyl]morpholinium iodide
CID 129761950
N,N-dimethyl-N-methyl-N-[2-hydroxy-6,6,7,7-tetrafluoro-4-oxaheptyl]ammonium iodide
CID 129761987
1,1,1-Trifluoro-3-[2-(methoxymethyl)-6-methylmorpholin-4-yl]propan-2-ol
CID 121516307
1-(Diethylamino)-3-propoxypropan-2-ol
CID 3448301
1-(Dimethylamino)-3-propoxypropan-2-ol
CID 13147008
2-Hydroxy-3-(2-hydroxyethoxy)-N,N,N-trimethyl-1-propanaminium
CID 22235278

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium?
The IUPAC name of [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium (CID 58194912) is [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium.
What is the SMILES notation for [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium?
The canonical SMILES for [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium is CC[N+](CC)(CC)CC(O)COCCC(F)F.
What is the InChIKey of [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium?
The InChIKey is CEUDRJWSXVZAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26F2NO2/c1-4-15(5-2,6-3)9-11(16)10-17-8-7-12(13)14/h11-12,16H,4-10H2,1-3H3/q+1.
What are the key properties of [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium?
[3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium has a molecular weight of 254.34 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-difluoropropoxy)-2-hydroxypropyl]-triethylazanium is sourced from PubChem (CID 58194912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).