ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol

C16H15F3O — CID 176951772

IUPACethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol
SMILESC#Cc1c(F)c(F)c(F)c2cc(O)cc(CC)c12.CC
InChIInChI=1S/C14H9F3O.C2H6/c1-3-7-5-8(18)6-10-11(7)9(4-2)12(15)14(17)13(10)16;1-2/h2,5-6,18H,3H2,1H3;1-2H3
InChIKeyPPQXSUJHTIOKAZ-UHFFFAOYSA-N
MW280.29 g/mol
LogP4.53
Rot. Bonds1

About ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol

ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol (PubChem CID 176951772) has the molecular formula C16H15F3O and a molecular weight of 280.29 g/mol. Its IUPAC name is ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol.

Molecular Properties

Compound Nameethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol
PubChem CID176951772
Molecular FormulaC16H15F3O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Nameethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol
SMILESC#Cc1c(F)c(F)c(F)c2cc(O)cc(CC)c12.CC
InChIInChI=1S/C14H9F3O.C2H6/c1-3-7-5-8(18)6-10-11(7)9(4-2)12(15)14(17)13(10)16;1-2/h2,5-6,18H,3H2,1H3;1-2H3
InChIKeyPPQXSUJHTIOKAZ-UHFFFAOYSA-N
XLogP4.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol
CID 178101638
3-ethyl-4,5-difluorophenol
CID 147335111
4-bromo-3-ethyl-5-fluorophenol
CID 130749007
ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol
CID 176951455
8-ethyl-1-ethynyl-2-fluoro-6-methylnaphthalene
CID 170619043
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
4-fluoro-3-(isocyanatomethyl)-5-methylphenol
CID 117278549
5-ethyl-6-fluoropyridin-3-ol
CID 22451694
2-ethyl-6-methylbenzene-1,4-diol
CID 11686935
5-ethyl-4-methylbenzene-1,3-diol
CID 12815574
ethane;4-ethyl-3-fluoro-5-methylnaphthalene-1,7-diol
CID 176951343
5-(bromomethyl)-4-fluorobenzene-1,3-diol
CID 156868769

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol?
The IUPAC name of ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol (CID 176951772) is ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol.
What is the SMILES notation for ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol?
The canonical SMILES for ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol is C#Cc1c(F)c(F)c(F)c2cc(O)cc(CC)c12.CC.
What is the InChIKey of ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol?
The InChIKey is PPQXSUJHTIOKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O.C2H6/c1-3-7-5-8(18)6-10-11(7)9(4-2)12(15)14(17)13(10)16;1-2/h2,5-6,18H,3H2,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol?
ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol has a molecular weight of 280.29 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-5-ethynyl-6,7,8-trifluoronaphthalen-2-ol is sourced from PubChem (CID 176951772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).