[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene

C21H31F5O — CID 150326178

IUPAC[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(Cc1ccccc1)C(C)(C)OCC
InChIInChI=1S/C21H31F5O/c1-5-7-8-12-15-20(23,24)21(25,26)19(22,18(3,4)27-6-2)16-17-13-10-9-11-14-17/h9-11,13-14H,5-8,12,15-16H2,1-4H3
InChIKeyGORPIGKUPNMBNC-UHFFFAOYSA-N
MW394.47 g/mol
LogP6.99
Rot. Bonds12

About [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene

[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene (PubChem CID 150326178) has the molecular formula C21H31F5O and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene.

Molecular Properties

Compound Name[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
PubChem CID150326178
Molecular FormulaC21H31F5O
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(Cc1ccccc1)C(C)(C)OCC
InChIInChI=1S/C21H31F5O/c1-5-7-8-12-15-20(23,24)21(25,26)19(22,18(3,4)27-6-2)16-17-13-10-9-11-14-17/h9-11,13-14H,5-8,12,15-16H2,1-4H3
InChIKeyGORPIGKUPNMBNC-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1-difluorohexoxymethylbenzene
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2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532
2,2-diethylundecylbenzene
CID 151975771
(2-chloro-2-nonyldodecyl)benzene
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CID 13016086
1,1'-biphenyl;1,1,2,2,3,3-hexafluoro-N-methylnonan-1-amine
CID 87882927
[1-(diethoxymethoxy)-1,2,2,3,3-pentafluorodecyl]benzene
CID 151349561
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
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CID 151377816
3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine
CID 54176427

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene?
The IUPAC name of [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene (CID 150326178) is [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene.
What is the SMILES notation for [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene?
The canonical SMILES for [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene is CCCCCCC(F)(F)C(F)(F)C(F)(Cc1ccccc1)C(C)(C)OCC.
What is the InChIKey of [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene?
The InChIKey is GORPIGKUPNMBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5O/c1-5-7-8-12-15-20(23,24)21(25,26)19(22,18(3,4)27-6-2)16-17-13-10-9-11-14-17/h9-11,13-14H,5-8,12,15-16H2,1-4H3.
What are the key properties of [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene?
[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene has a molecular weight of 394.47 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene is sourced from PubChem (CID 150326178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).