2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol

C14H8F12O — CID 162348022

IUPAC2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESOC(CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H8F12O/c15-9(11(19,20)13(23,24)14(25,26)12(9,21)22)5-8(27)6-3-1-2-4-7(6)10(16,17)18/h1-4,8,27H,5H2
InChIKeyJKJJQMAQGDEVJO-UHFFFAOYSA-N
MW420.19 g/mol
LogP5.39
Rot. Bonds3

About 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol

2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 162348022) has the molecular formula C14H8F12O and a molecular weight of 420.19 g/mol. Its IUPAC name is 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID162348022
Molecular FormulaC14H8F12O
Molecular Weight420.19 g/mol
Exact Mass420.04
IUPAC Name2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESOC(CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H8F12O/c15-9(11(19,20)13(23,24)14(25,26)12(9,21)22)5-8(27)6-3-1-2-4-7(6)10(16,17)18/h1-4,8,27H,5H2
InChIKeyJKJJQMAQGDEVJO-UHFFFAOYSA-N
XLogP5.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.19
LogP ≤ 55.39
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

(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162347273
(1R)-3-amino-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 96951616
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
2-aminooxy-1-[2-(trifluoromethyl)phenyl]ethanol
CID 105476954
[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
CID 162347935
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 103459409
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
3-methoxy-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 62802306
3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 103147504
2-(2,6-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 63411008
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol (CID 162348022) is 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol is OC(CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is JKJJQMAQGDEVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F12O/c15-9(11(19,20)13(23,24)14(25,26)12(9,21)22)5-8(27)6-3-1-2-4-7(6)10(16,17)18/h1-4,8,27H,5H2.
What are the key properties of 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol?
2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 420.19 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 162348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).