2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one

C19H14F9NO2 — CID 11102554

IUPAC2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one
SMILESO=C(c1ccccc1)C(Nc1ccccc1)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F9NO2/c20-16(21,17(22,23)18(24,25)19(26,27)28)15(31)13(29-12-9-5-2-6-10-12)14(30)11-7-3-1-4-8-11/h1-10,13,15,29,31H
InChIKeyGXNHZSVGMBVCSI-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.18
Rot. Bonds8

About 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one

2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one (PubChem CID 11102554) has the molecular formula C19H14F9NO2 and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one.

Molecular Properties

Compound Name2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one
PubChem CID11102554
Molecular FormulaC19H14F9NO2
Molecular Weight459.31 g/mol
Exact Mass459.09
IUPAC Name2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one
SMILESO=C(c1ccccc1)C(Nc1ccccc1)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F9NO2/c20-16(21,17(22,23)18(24,25)19(26,27)28)15(31)13(29-12-9-5-2-6-10-12)14(30)11-7-3-1-4-8-11/h1-10,13,15,29,31H
InChIKeyGXNHZSVGMBVCSI-UHFFFAOYSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
N-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptyl)aniline
CID 150117570
methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
CID 162406484
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
2-anilino-1-phenylpropan-1-one
CID 577481
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
(2S)-2-anilino-1,2-diphenylethanone
CID 36689702
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
1,2-diphenyl-2-[4-(trifluoromethyl)anilino]ethanone
CID 134071873
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one?
The IUPAC name of 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one (CID 11102554) is 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one.
What is the SMILES notation for 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one?
The canonical SMILES for 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one is O=C(c1ccccc1)C(Nc1ccccc1)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one?
The InChIKey is GXNHZSVGMBVCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9NO2/c20-16(21,17(22,23)18(24,25)19(26,27)28)15(31)13(29-12-9-5-2-6-10-12)14(30)11-7-3-1-4-8-11/h1-10,13,15,29,31H.
What are the key properties of 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one?
2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one has a molecular weight of 459.31 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-1-phenylheptan-1-one is sourced from PubChem (CID 11102554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).