ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol

C17H23F3O4 — CID 176951455

IUPACethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol
SMILESCC.CC.CCc1cc(O)cc2cc(F)c(F)c(OC(O)(O)F)c12
InChIInChI=1S/C13H11F3O4.2C2H6/c1-2-6-3-8(17)4-7-5-9(14)11(15)12(10(6)7)20-13(16,18)19;2*1-2/h3-5,17-19H,2H2,1H3;2*1-2H3
InChIKeyDYEXAAZYZQFGHN-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.38
Rot. Bonds3

About ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol

ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol (PubChem CID 176951455) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol.

Molecular Properties

Compound Nameethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol
PubChem CID176951455
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Nameethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol
SMILESCC.CC.CCc1cc(O)cc2cc(F)c(F)c(OC(O)(O)F)c12
InChIInChI=1S/C13H11F3O4.2C2H6/c1-2-6-3-8(17)4-7-5-9(14)11(15)12(10(6)7)20-13(16,18)19;2*1-2/h3-5,17-19H,2H2,1H3;2*1-2H3
InChIKeyDYEXAAZYZQFGHN-UHFFFAOYSA-N
XLogP4.38
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol?
The IUPAC name of ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol (CID 176951455) is ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol.
What is the SMILES notation for ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol?
The canonical SMILES for ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol is CC.CC.CCc1cc(O)cc2cc(F)c(F)c(OC(O)(O)F)c12.
What is the InChIKey of ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol?
The InChIKey is DYEXAAZYZQFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4.2C2H6/c1-2-6-3-8(17)4-7-5-9(14)11(15)12(10(6)7)20-13(16,18)19;2*1-2/h3-5,17-19H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol?
ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol has a molecular weight of 348.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8-ethyl-2,3-difluoro-6-hydroxynaphthalen-1-yl)oxy-fluoromethanediol is sourced from PubChem (CID 176951455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).