4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol

C18H17F3O4 — CID 162559010

IUPAC4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol
SMILESOC(O)CCCOc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H17F3O4/c19-18(20,21)17(24)14-5-2-1-4-12(14)13-8-7-11(10-15(13)17)25-9-3-6-16(22)23/h1-2,4-5,7-8,10,16,22-24H,3,6,9H2
InChIKeyYYRJDIWTEJGVDS-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.93
Rot. Bonds5

About 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol

4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol (PubChem CID 162559010) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol.

Molecular Properties

Compound Name4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol
PubChem CID162559010
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol
SMILESOC(O)CCCOc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C18H17F3O4/c19-18(20,21)17(24)14-5-2-1-4-12(14)13-8-7-11(10-15(13)17)25-9-3-6-16(22)23/h1-2,4-5,7-8,10,16,22-24H,3,6,9H2
InChIKeyYYRJDIWTEJGVDS-UHFFFAOYSA-N
XLogP2.93
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol?
The IUPAC name of 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol (CID 162559010) is 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol.
What is the SMILES notation for 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol?
The canonical SMILES for 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol is OC(O)CCCOc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol?
The InChIKey is YYRJDIWTEJGVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4/c19-18(20,21)17(24)14-5-2-1-4-12(14)13-8-7-11(10-15(13)17)25-9-3-6-16(22)23/h1-2,4-5,7-8,10,16,22-24H,3,6,9H2.
What are the key properties of 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol?
4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol has a molecular weight of 354.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutane-1,1-diol is sourced from PubChem (CID 162559010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).