(3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol

C18H27F7O3 — CID 88967505

IUPAC(3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol
SMILESCCC[C@H](F)C(C)C(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C18H27F7O3/c1-3-4-13(19)9(2)15(26)28-14-7-10-5-11(12(14)6-10)8-16(27,17(20,21)22)18(23,24)25/h9-15,26-27H,3-8H2,1-2H3/t9?,10?,11?,12?,13-,14?,15?/m0/s1
InChIKeyIXBYHHIOZHKAKV-RUJDDBJISA-N
MW424.40 g/mol
LogP4.76
Rot. Bonds8

About (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol

(3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol (PubChem CID 88967505) has the molecular formula C18H27F7O3 and a molecular weight of 424.40 g/mol. Its IUPAC name is (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol
PubChem CID88967505
Molecular FormulaC18H27F7O3
Molecular Weight424.40 g/mol
Exact Mass424.18
IUPAC Name(3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol
SMILESCCC[C@H](F)C(C)C(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C18H27F7O3/c1-3-4-13(19)9(2)15(26)28-14-7-10-5-11(12(14)6-10)8-16(27,17(20,21)22)18(23,24)25/h9-15,26-27H,3-8H2,1-2H3/t9?,10?,11?,12?,13-,14?,15?/m0/s1
InChIKeyIXBYHHIOZHKAKV-RUJDDBJISA-N
XLogP4.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol?
The IUPAC name of (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol (CID 88967505) is (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol.
What is the SMILES notation for (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol?
The canonical SMILES for (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol is CCC[C@H](F)C(C)C(O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol?
The InChIKey is IXBYHHIOZHKAKV-RUJDDBJISA-N. The full InChI is InChI=1S/C18H27F7O3/c1-3-4-13(19)9(2)15(26)28-14-7-10-5-11(12(14)6-10)8-16(27,17(20,21)22)18(23,24)25/h9-15,26-27H,3-8H2,1-2H3/t9?,10?,11?,12?,13-,14?,15?/m0/s1.
What are the key properties of (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol?
(3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol has a molecular weight of 424.40 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-2-methyl-1-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxy]hexan-1-ol is sourced from PubChem (CID 88967505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).