5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one

C15H11F9O2 — CID 175226392

IUPAC5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cccc2c1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C15H11F9O2/c1-26-10-4-2-3-8-7(10)5-6-9(11(8)25)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-4,9H,5-6H2,1H3
InChIKeyBASIYNWDNYFPOU-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.91
Rot. Bonds4

About 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one

5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 175226392) has the molecular formula C15H11F9O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID175226392
Molecular FormulaC15H11F9O2
Molecular Weight394.23 g/mol
Exact Mass394.06
IUPAC Name5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cccc2c1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C15H11F9O2/c1-26-10-4-2-3-8-7(10)5-6-9(11(8)25)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-4,9H,5-6H2,1H3
InChIKeyBASIYNWDNYFPOU-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
7-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 84618834
2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde
CID 10632007
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 70093454
(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one
CID 98521015
4-[(2-fluoro-3-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one
CID 104792196
4-methoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one
CID 84637843
2-amino-8-methoxy-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 19862989
methyl 5-methoxy-3,4-dihydronaphthalene-1-carboxylate
CID 23567165
2-fluoro-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 105481651

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one (CID 175226392) is 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one is COc1cccc2c1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O.
What is the InChIKey of 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BASIYNWDNYFPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F9O2/c1-26-10-4-2-3-8-7(10)5-6-9(11(8)25)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-4,9H,5-6H2,1H3.
What are the key properties of 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one?
5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 394.23 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 175226392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).