2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol

C17H20F9NO — CID 156764046

IUPAC2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
SMILESCCN(CC)c1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H20F9NO/c1-4-27(5-2)12-8-6-7-11(9-12)13(3,28)10-14(18,19)15(20,21)16(22,23)17(24,25)26/h6-9,28H,4-5,10H2,1-3H3
InChIKeyFKBRAYGPIOUSGV-UHFFFAOYSA-N
MW425.34 g/mol
LogP5.60
Rot. Bonds8

About 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol

2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol (PubChem CID 156764046) has the molecular formula C17H20F9NO and a molecular weight of 425.34 g/mol. Its IUPAC name is 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol.

Molecular Properties

Compound Name2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
PubChem CID156764046
Molecular FormulaC17H20F9NO
Molecular Weight425.34 g/mol
Exact Mass425.14
IUPAC Name2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
SMILESCCN(CC)c1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H20F9NO/c1-4-27(5-2)12-8-6-7-11(9-12)13(3,28)10-14(18,19)15(20,21)16(22,23)17(24,25)26/h6-9,28H,4-5,10H2,1-3H3
InChIKeyFKBRAYGPIOUSGV-UHFFFAOYSA-N
XLogP5.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 55.60
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-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764472
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880
2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
CID 156765720
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
2-(4-ethylphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764263
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
2-[3-(diethylamino)phenyl]-2-methylpropan-1-ol
CID 117317098
1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763304
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
CID 156764535
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
CID 156763948
4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
CID 156764671
4,4,5,5,6,6,6-heptafluoro-2-(4-phenylphenyl)hexan-2-ol
CID 156765464

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol?
The IUPAC name of 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol (CID 156764046) is 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol.
What is the SMILES notation for 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol?
The canonical SMILES for 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol is CCN(CC)c1cccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol?
The InChIKey is FKBRAYGPIOUSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F9NO/c1-4-27(5-2)12-8-6-7-11(9-12)13(3,28)10-14(18,19)15(20,21)16(22,23)17(24,25)26/h6-9,28H,4-5,10H2,1-3H3.
What are the key properties of 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol?
2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol has a molecular weight of 425.34 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)phenyl]-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol is sourced from PubChem (CID 156764046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).