2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate

C21H29F5O3 — CID 89078877

IUPAC2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate
SMILESCC(C)(C)CC(c1ccc(OCC(=O)OCC(F)(F)C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C21H29F5O3/c1-18(2,3)11-16(19(4,5)6)14-7-9-15(10-8-14)28-12-17(27)29-13-20(22,23)21(24,25)26/h7-10,16H,11-13H2,1-6H3
InChIKeyOGPWVPXRJBTSIL-UHFFFAOYSA-N
MW424.45 g/mol
LogP6.37
Rot. Bonds7

About 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate

2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate (PubChem CID 89078877) has the molecular formula C21H29F5O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate
PubChem CID89078877
Molecular FormulaC21H29F5O3
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate
SMILESCC(C)(C)CC(c1ccc(OCC(=O)OCC(F)(F)C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C21H29F5O3/c1-18(2,3)11-16(19(4,5)6)14-7-9-15(10-8-14)28-12-17(27)29-13-20(22,23)21(24,25)26/h7-10,16H,11-13H2,1-6H3
InChIKeyOGPWVPXRJBTSIL-UHFFFAOYSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate with MolForge

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Related Compounds

[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate
CID 89164647
[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate
CID 89078929
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid
CID 123333754
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate
CID 129092903
1-(2-methoxy-3-methylbutoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123795245
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 71033304
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123633682

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate (CID 89078877) is 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate is CC(C)(C)CC(c1ccc(OCC(=O)OCC(F)(F)C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate?
The InChIKey is OGPWVPXRJBTSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F5O3/c1-18(2,3)11-16(19(4,5)6)14-7-9-15(10-8-14)28-12-17(27)29-13-20(22,23)21(24,25)26/h7-10,16H,11-13H2,1-6H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate?
2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate has a molecular weight of 424.45 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate is sourced from PubChem (CID 89078877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).