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

C18H17F11O — CID 162348283

IUPAC1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCCCCc1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H17F11O/c1-2-3-4-10-5-7-11(8-6-10)12(30)9-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5-8,12,30H,2-4,9H2,1H3
InChIKeyAZZAJQVHEXHPJR-UHFFFAOYSA-N
MW458.31 g/mol
LogP6.35
Rot. Bonds6

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

1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (PubChem CID 162348283) has the molecular formula C18H17F11O and a molecular weight of 458.31 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
PubChem CID162348283
Molecular FormulaC18H17F11O
Molecular Weight458.31 g/mol
Exact Mass458.11
IUPAC Name1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCCCCc1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H17F11O/c1-2-3-4-10-5-7-11(8-6-10)12(30)9-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5-8,12,30H,2-4,9H2,1H3
InChIKeyAZZAJQVHEXHPJR-UHFFFAOYSA-N
XLogP6.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 56.35
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

1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
CID 162348115
1-(4-butylphenyl)butan-1-ol
CID 61088483
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
1-[4-(4-hexylphenyl)phenyl]propan-1-ol
CID 19979106
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
bis(4-tridecylphenyl)methanol
CID 139673626
3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-ol
CID 19892138
bis(4-butylphenyl)methylphosphane
CID 90110025
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The IUPAC name of 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (CID 162348283) is 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.
What is the SMILES notation for 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The canonical SMILES for 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is CCCCc1ccc(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 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The InChIKey is AZZAJQVHEXHPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F11O/c1-2-3-4-10-5-7-11(8-6-10)12(30)9-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5-8,12,30H,2-4,9H2,1H3.
What are the key properties of 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
1-(4-butylphenyl)-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 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is sourced from PubChem (CID 162348283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).