4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione

C19H21F3O3 — CID 70693192

IUPAC4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione
SMILESC[C@H](CCCCCC(F)(F)F)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H21F3O3/c1-12(7-3-2-6-10-19(20,21)22)11-15-16(23)13-8-4-5-9-14(13)17(24)18(15)25/h4-5,8-9,12,23H,2-3,6-7,10-11H2,1H3/t12-/m1/s1
InChIKeyUETSDKKXENTUFH-GFCCVEGCSA-N
MW354.37 g/mol
LogP5.26
Rot. Bonds7

About 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione

4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione (PubChem CID 70693192) has the molecular formula C19H21F3O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione
PubChem CID70693192
Molecular FormulaC19H21F3O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione
SMILESC[C@H](CCCCCC(F)(F)F)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H21F3O3/c1-12(7-3-2-6-10-19(20,21)22)11-15-16(23)13-8-4-5-9-14(13)17(24)18(15)25/h4-5,8-9,12,23H,2-3,6-7,10-11H2,1H3/t12-/m1/s1
InChIKeyUETSDKKXENTUFH-GFCCVEGCSA-N
XLogP5.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.37
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione (CID 70693192) is 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione is C[C@H](CCCCCC(F)(F)F)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione?
The InChIKey is UETSDKKXENTUFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3O3/c1-12(7-3-2-6-10-19(20,21)22)11-15-16(23)13-8-4-5-9-14(13)17(24)18(15)25/h4-5,8-9,12,23H,2-3,6-7,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione?
4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione has a molecular weight of 354.37 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2R)-8,8,8-trifluoro-2-methyloctyl]naphthalene-1,2-dione is sourced from PubChem (CID 70693192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).