6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one

C14H15F3O2 — CID 113326422

IUPAC6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C14H15F3O2/c15-14(16,17)7-2-8-19-11-5-6-12-10(9-11)3-1-4-13(12)18/h5-6,9H,1-4,7-8H2
InChIKeyBZLGBUXUPXPJMM-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.93
Rot. Bonds4

About 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one

6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 113326422) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID113326422
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C14H15F3O2/c15-14(16,17)7-2-8-19-11-5-6-12-10(9-11)3-1-4-13(12)18/h5-6,9H,1-4,7-8H2
InChIKeyBZLGBUXUPXPJMM-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
6-(4-oxopentoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 62033294
6-hept-6-enoxy-3,4-dihydro-2H-naphthalen-1-one
CID 107007273
(NZ)-N-[5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684290
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
6-(ethoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65369803
6-[2-(2-oxocyclopentyl)ethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 79566144
6-(2-methoxyethoxymethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 54129748
6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 103981660
6-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114849263
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 113326422) is 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(OCCCC(F)(F)F)ccc21.
What is the InChIKey of 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BZLGBUXUPXPJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c15-14(16,17)7-2-8-19-11-5-6-12-10(9-11)3-1-4-13(12)18/h5-6,9H,1-4,7-8H2.
What are the key properties of 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one?
6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 272.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 113326422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).