1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol

C17H17F9O — CID 162348115

IUPAC1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
SMILESCCCCc1cccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C17H17F9O/c1-2-3-5-10-6-4-7-11(8-10)12(27)9-13(18)14(19,20)16(23,24)17(25,26)15(13,21)22/h4,6-8,12,27H,2-3,5,9H2,1H3
InChIKeyLWCWMXDRLPVROB-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.72
Rot. Bonds6

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

1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol (PubChem CID 162348115) has the molecular formula C17H17F9O and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol.

Molecular Properties

Compound Name1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
PubChem CID162348115
Molecular FormulaC17H17F9O
Molecular Weight408.30 g/mol
Exact Mass408.11
IUPAC Name1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
SMILESCCCCc1cccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C17H17F9O/c1-2-3-5-10-6-4-7-11(8-10)12(27)9-13(18)14(19,20)16(23,24)17(25,26)15(13,21)22/h4,6-8,12,27H,2-3,5,9H2,1H3
InChIKeyLWCWMXDRLPVROB-UHFFFAOYSA-N
XLogP5.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.72
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-(4-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162348283
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CID 158563510
1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
CID 162347694
3-amino-1-(3-butylphenyl)propan-1-ol
CID 71229266
2-(3-butylphenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162348197
1-butyl-3-(1-phenylethyl)benzene
CID 141315490
2-(2,3-difluorophenyl)-1-(3-propylphenyl)ethanol
CID 115838074
2-fluoro-N-[3-(3-hexylphenyl)-3-hydroxypropyl]acetamide
CID 174633476
1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347411
1-[3-(2-methylpropyl)phenyl]nonan-1-ol
CID 115838202
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
1-decan-2-yl-3-octylbenzene
CID 173491759

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
The IUPAC name of 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol (CID 162348115) is 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol.
What is the SMILES notation for 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
The canonical SMILES for 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol is CCCCc1cccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
The InChIKey is LWCWMXDRLPVROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F9O/c1-2-3-5-10-6-4-7-11(8-10)12(27)9-13(18)14(19,20)16(23,24)17(25,26)15(13,21)22/h4,6-8,12,27H,2-3,5,9H2,1H3.
What are the key properties of 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol has a molecular weight of 408.30 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol is sourced from PubChem (CID 162348115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).