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

C17H18F9NO — CID 162347694

IUPAC1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
SMILESCCN(CC)c1cccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C17H18F9NO/c1-3-27(4-2)11-7-5-6-10(8-11)12(28)9-13(18)14(19,20)16(23,24)17(25,26)15(13,21)22/h5-8,12,28H,3-4,9H2,1-2H3
InChIKeyIHNRTPPNWKEBJE-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.22
Rot. Bonds6

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

1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol (PubChem CID 162347694) has the molecular formula C17H18F9NO and a molecular weight of 423.32 g/mol. Its IUPAC name is 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol.

Molecular Properties

Compound Name1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
PubChem CID162347694
Molecular FormulaC17H18F9NO
Molecular Weight423.32 g/mol
Exact Mass423.12
IUPAC Name1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
SMILESCCN(CC)c1cccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C17H18F9NO/c1-3-27(4-2)11-7-5-6-10(8-11)12(28)9-13(18)14(19,20)16(23,24)17(25,26)15(13,21)22/h5-8,12,28H,3-4,9H2,1-2H3
InChIKeyIHNRTPPNWKEBJE-UHFFFAOYSA-N
XLogP5.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[3-(diethylamino)phenyl]ethanol
CID 117297990
1-(3-butylphenyl)-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol
CID 162348115
3-[1-[3-(diethylamino)phenyl]propyl]-N,N-diethylaniline
CID 70890902
1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763304
3-(1-aminopropan-2-yl)-N,N-diethylaniline
CID 117295299
1-(2-butan-2-ylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162347273
1-[3-(diethylamino)phenoxy]propan-2-ol
CID 22760892
[3-(diethylamino)phenyl]-triphenylphosphanium
CID 159197877
1-[3-(dimethylamino)phenyl]-3-methylbutan-1-ol
CID 105076156
N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline
CID 65016452
2-(N-ethyl-3-methylanilino)-1-pyridin-3-ylethanol
CID 82216494
3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
The IUPAC name of 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol (CID 162347694) is 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol.
What is the SMILES notation for 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
The canonical SMILES for 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol is CCN(CC)c1cccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
The InChIKey is IHNRTPPNWKEBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F9NO/c1-3-27(4-2)11-7-5-6-10(8-11)12(28)9-13(18)14(19,20)16(23,24)17(25,26)15(13,21)22/h5-8,12,28H,3-4,9H2,1-2H3.
What are the key properties of 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol?
1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol has a molecular weight of 423.32 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethanol is sourced from PubChem (CID 162347694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).