2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

C18H19F9O2 — CID 162347258

IUPAC2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCC(C)(C)Oc1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H19F9O2/c1-12(2,3)29-11-7-5-10(6-8-11)13(4,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,28H,9H2,1-4H3
InChIKeyQUDYZKJVEPGWIO-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.72
Rot. Bonds4

About 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (PubChem CID 162347258) has the molecular formula C18H19F9O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
PubChem CID162347258
Molecular FormulaC18H19F9O2
Molecular Weight438.33 g/mol
Exact Mass438.12
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCC(C)(C)Oc1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H19F9O2/c1-12(2,3)29-11-7-5-10(6-8-11)13(4,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,28H,9H2,1-4H3
InChIKeyQUDYZKJVEPGWIO-UHFFFAOYSA-N
XLogP5.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162347646
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348435
2-(3-butan-2-yloxyphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348296
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348197
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847
4-[2-[4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]phenol
CID 143325760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (CID 162347258) is 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is CC(C)(C)Oc1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The InChIKey is QUDYZKJVEPGWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F9O2/c1-12(2,3)29-11-7-5-10(6-8-11)13(4,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,28H,9H2,1-4H3.
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol has a molecular weight of 438.33 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is sourced from PubChem (CID 162347258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).