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

C18H17F11O — CID 162347273

IUPAC1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCCC(C)c1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C18H17F11O/c1-3-9(2)10-6-4-5-7-11(10)12(30)8-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h4-7,9,12,30H,3,8H2,1-2H3
InChIKeyQJMDASXPDGCSLK-UHFFFAOYSA-N
MW458.31 g/mol
LogP6.52
Rot. Bonds5

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

1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (PubChem CID 162347273) has the molecular formula C18H17F11O and a molecular weight of 458.31 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
PubChem CID162347273
Molecular FormulaC18H17F11O
Molecular Weight458.31 g/mol
Exact Mass458.11
IUPAC Name1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCCC(C)c1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C18H17F11O/c1-3-9(2)10-6-4-5-7-11(10)12(30)8-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h4-7,9,12,30H,3,8H2,1-2H3
InChIKeyQJMDASXPDGCSLK-UHFFFAOYSA-N
XLogP6.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol with MolForge

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Related Compounds

1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162347554
2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 162348022
[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
CID 162347935
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
2-butan-2-ylphenol;formaldehyde
CID 66765994
1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162348283
2-(4-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348435
1-butan-2-yl-2-[(2-butan-2-ylphenyl)disulfanyl]benzene
CID 87179249
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
(1S)-2-bromo-1-(2-propan-2-ylphenyl)ethanol
CID 141407511
2-(3-butan-2-ylphenyl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)propan-2-ol
CID 162348155

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The IUPAC name of 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (CID 162347273) is 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is CCC(C)c1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The InChIKey is QJMDASXPDGCSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F11O/c1-3-9(2)10-6-4-5-7-11(10)12(30)8-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h4-7,9,12,30H,3,8H2,1-2H3.
What are the key properties of 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol has a molecular weight of 458.31 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is sourced from PubChem (CID 162347273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).