2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol

C20H19F15O2 — CID 156764771

IUPAC2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
SMILESCCC(C)Oc1ccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F15O2/c1-4-10(2)37-12-7-5-11(6-8-12)13(3,36)9-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h5-8,10,36H,4,9H2,1-3H3
InChIKeyGYZRKIHHLOLAIS-UHFFFAOYSA-N
MW576.34 g/mol
LogP7.84
Rot. Bonds11

About 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol

2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol (PubChem CID 156764771) has the molecular formula C20H19F15O2 and a molecular weight of 576.34 g/mol. Its IUPAC name is 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol.

Molecular Properties

Compound Name2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
PubChem CID156764771
Molecular FormulaC20H19F15O2
Molecular Weight576.34 g/mol
Exact Mass576.11
IUPAC Name2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
SMILESCCC(C)Oc1ccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F15O2/c1-4-10(2)37-12-7-5-11(6-8-12)13(3,36)9-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h5-8,10,36H,4,9H2,1-3H3
InChIKeyGYZRKIHHLOLAIS-UHFFFAOYSA-N
XLogP7.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.34
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol with MolForge

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Related Compounds

2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
CID 156765720
1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348337
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
CID 156764535
2-(4-ethylphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764263
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)-4-propan-2-yloxybenzene
CID 156765154
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
CID 156764671
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763584
2-(2-butan-2-yloxyphenyl)-4,4,5,5,5-pentafluoropentan-2-ol
CID 156764378

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The IUPAC name of 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol (CID 156764771) is 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol.
What is the SMILES notation for 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The canonical SMILES for 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol is CCC(C)Oc1ccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The InChIKey is GYZRKIHHLOLAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F15O2/c1-4-10(2)37-12-7-5-11(6-8-12)13(3,36)9-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h5-8,10,36H,4,9H2,1-3H3.
What are the key properties of 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol has a molecular weight of 576.34 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol is sourced from PubChem (CID 156764771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).