[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene

C21H31F5O3 — CID 151349561

IUPAC[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(OC(OCC)OCC)c1ccccc1
InChIInChI=1S/C21H31F5O3/c1-4-7-8-9-13-16-19(22,23)21(25,26)20(24,17-14-11-10-12-15-17)29-18(27-5-2)28-6-3/h10-12,14-15,18H,4-9,13,16H2,1-3H3
InChIKeyOMEQPCRTNPOOEB-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.81
Rot. Bonds15

About [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene

[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene (PubChem CID 151349561) has the molecular formula C21H31F5O3 and a molecular weight of 426.47 g/mol. Its IUPAC name is [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene.

Molecular Properties

Compound Name[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene
PubChem CID151349561
Molecular FormulaC21H31F5O3
Molecular Weight426.47 g/mol
Exact Mass426.22
IUPAC Name[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(OC(OCC)OCC)c1ccccc1
InChIInChI=1S/C21H31F5O3/c1-4-7-8-9-13-16-19(22,23)21(25,26)20(24,17-14-11-10-12-15-17)29-18(27-5-2)28-6-3/h10-12,14-15,18H,4-9,13,16H2,1-3H3
InChIKeyOMEQPCRTNPOOEB-UHFFFAOYSA-N
XLogP6.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,3,4,4-pentafluoro-2-phenyl-1,1-di(propan-2-yloxy)decan-1-ol
CID 150999704
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532
1,1-difluoroheptylbenzene
CID 12070547
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
CID 87882927
[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
CID 150326178
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane
CID 175298511
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
2-fluoro-2-phenyldodecan-1-amine
CID 115918070
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-(1,1,2,2,2-pentafluoroethyl)nonan-1-amine
CID 87883005

Frequently Asked Questions

What is the IUPAC name of [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene?
The IUPAC name of [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene (CID 151349561) is [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene.
What is the SMILES notation for [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene?
The canonical SMILES for [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene is CCCCCCCC(F)(F)C(F)(F)C(F)(OC(OCC)OCC)c1ccccc1.
What is the InChIKey of [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene?
The InChIKey is OMEQPCRTNPOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5O3/c1-4-7-8-9-13-16-19(22,23)21(25,26)20(24,17-14-11-10-12-15-17)29-18(27-5-2)28-6-3/h10-12,14-15,18H,4-9,13,16H2,1-3H3.
What are the key properties of [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene?
[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene has a molecular weight of 426.47 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene is sourced from PubChem (CID 151349561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).