2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol

C17H23F5O4 — CID 151704166

IUPAC2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(O)O
InChIInChI=1S/C17H23F5O4/c1-2-3-4-5-6-7-8-10(17(23,24)25)9-26-16-14(21)12(19)11(18)13(20)15(16)22/h10,23-25H,2-9H2,1H3
InChIKeyRFFOPTYRWCGRRR-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.76
Rot. Bonds11

About 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol

2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol (PubChem CID 151704166) has the molecular formula C17H23F5O4 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol
PubChem CID151704166
Molecular FormulaC17H23F5O4
Molecular Weight386.36 g/mol
Exact Mass386.15
IUPAC Name2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(O)O
InChIInChI=1S/C17H23F5O4/c1-2-3-4-5-6-7-8-10(17(23,24)25)9-26-16-14(21)12(19)11(18)13(20)15(16)22/h10,23-25H,2-9H2,1H3
InChIKeyRFFOPTYRWCGRRR-UHFFFAOYSA-N
XLogP3.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol (CID 151704166) is 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol is CCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(O)O.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol?
The InChIKey is RFFOPTYRWCGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5O4/c1-2-3-4-5-6-7-8-10(17(23,24)25)9-26-16-14(21)12(19)11(18)13(20)15(16)22/h10,23-25H,2-9H2,1H3.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol?
2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol has a molecular weight of 386.36 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decane-1,1,1-triol is sourced from PubChem (CID 151704166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).