2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol

C19H17F16NO — CID 162348005

IUPAC2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
SMILESCCN(CC)c1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F16NO/c1-3-36(4-2)11-7-5-10(6-8-11)12(37,18(30,31)32)9-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)19(33,34)35/h5-8,37H,3-4,9H2,1-2H3
InChIKeyILJLHBCHLNEZJF-UHFFFAOYSA-N
MW579.32 g/mol
LogP7.41
Rot. Bonds10

About 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol

2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol (PubChem CID 162348005) has the molecular formula C19H17F16NO and a molecular weight of 579.32 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
PubChem CID162348005
Molecular FormulaC19H17F16NO
Molecular Weight579.32 g/mol
Exact Mass579.11
IUPAC Name2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol
SMILESCCN(CC)c1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F16NO/c1-3-36(4-2)11-7-5-10(6-8-11)12(37,18(30,31)32)9-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)19(33,34)35/h5-8,37H,3-4,9H2,1-2H3
InChIKeyILJLHBCHLNEZJF-UHFFFAOYSA-N
XLogP7.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.32
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 156764263
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CID 22734616
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
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CID 10632068
(2R)-2-[4-(diethylamino)phenyl]pentan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
The IUPAC name of 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol (CID 162348005) is 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol is CCN(CC)c1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
The InChIKey is ILJLHBCHLNEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F16NO/c1-3-36(4-2)11-7-5-10(6-8-11)12(37,18(30,31)32)9-13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)19(33,34)35/h5-8,37H,3-4,9H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol?
2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol has a molecular weight of 579.32 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononan-2-ol is sourced from PubChem (CID 162348005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).