2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

C18H19F9O — CID 162348245

IUPAC2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCCC(C)c1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C18H19F9O/c1-4-10(2)11-6-5-7-12(8-11)13(3,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,10,28H,4,9H2,1-3H3
InChIKeyJAWKQWHVUZIJAM-UHFFFAOYSA-N
MW422.33 g/mol
LogP6.06
Rot. Bonds5

About 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol

2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (PubChem CID 162348245) has the molecular formula C18H19F9O and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
PubChem CID162348245
Molecular FormulaC18H19F9O
Molecular Weight422.33 g/mol
Exact Mass422.13
IUPAC Name2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
SMILESCCC(C)c1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C18H19F9O/c1-4-10(2)11-6-5-7-12(8-11)13(3,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,10,28H,4,9H2,1-3H3
InChIKeyJAWKQWHVUZIJAM-UHFFFAOYSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The IUPAC name of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol (CID 162348245) is 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol.
What is the SMILES notation for 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The canonical SMILES for 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is CCC(C)c1cccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
The InChIKey is JAWKQWHVUZIJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F9O/c1-4-10(2)11-6-5-7-12(8-11)13(3,28)9-14(19)15(20,21)17(24,25)18(26,27)16(14,22)23/h5-8,10,28H,4,9H2,1-3H3.
What are the key properties of 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol?
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol has a molecular weight of 422.33 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol is sourced from PubChem (CID 162348245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).