1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one

C16H15F3O — CID 25060069

IUPAC1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one
SMILESO=C(CCCCc1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C16H15F3O/c17-16(18,19)15(20)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,1,4-5,8H2
InChIKeyVCWWTQMRNJSJGC-UHFFFAOYSA-N
MW280.29 g/mol
LogP4.68
Rot. Bonds5

About 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one

1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one (PubChem CID 25060069) has the molecular formula C16H15F3O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one
PubChem CID25060069
Molecular FormulaC16H15F3O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one
SMILESO=C(CCCCc1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C16H15F3O/c17-16(18,19)15(20)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,1,4-5,8H2
InChIKeyVCWWTQMRNJSJGC-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one?
The IUPAC name of 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one (CID 25060069) is 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one?
The canonical SMILES for 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one is O=C(CCCCc1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one?
The InChIKey is VCWWTQMRNJSJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O/c17-16(18,19)15(20)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,1,4-5,8H2.
What are the key properties of 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one?
1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one has a molecular weight of 280.29 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one is sourced from PubChem (CID 25060069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).