2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol

C19H19F11O — CID 162348435

IUPAC2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
SMILESCCC(C)c1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C19H19F11O/c1-4-10(2)11-5-7-12(8-6-11)13(3,31)9-14(20)15(21,22)17(25,26)19(29,30)18(27,28)16(14,23)24/h5-8,10,31H,4,9H2,1-3H3
InChIKeyHJJZXNXQTRTNKW-UHFFFAOYSA-N
MW472.34 g/mol
LogP6.70
Rot. Bonds5

About 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol

2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol (PubChem CID 162348435) has the molecular formula C19H19F11O and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
PubChem CID162348435
Molecular FormulaC19H19F11O
Molecular Weight472.34 g/mol
Exact Mass472.13
IUPAC Name2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
SMILESCCC(C)c1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C19H19F11O/c1-4-10(2)11-5-7-12(8-6-11)13(3,31)9-14(20)15(21,22)17(25,26)19(29,30)18(27,28)16(14,23)24/h5-8,10,31H,4,9H2,1-3H3
InChIKeyHJJZXNXQTRTNKW-UHFFFAOYSA-N
XLogP6.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348155
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348245
2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347258
1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162348324
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
1-(4-butan-2-ylphenyl)-1-(dimethylamino)-2-methylpropan-2-ol
CID 116911318
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
2-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 82077217
CID 123774225
CID 123774225
1-(4-butan-2-ylphenyl)-2-methylpropan-2-ol
CID 82126479

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The IUPAC name of 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol (CID 162348435) is 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol is CCC(C)c1ccc(C(C)(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
The InChIKey is HJJZXNXQTRTNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F11O/c1-4-10(2)11-5-7-12(8-6-11)13(3,31)9-14(20)15(21,22)17(25,26)19(29,30)18(27,28)16(14,23)24/h5-8,10,31H,4,9H2,1-3H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol?
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol has a molecular weight of 472.34 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol is sourced from PubChem (CID 162348435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).