2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol

C17H18F18O4 — CID 88576781

IUPAC2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol
SMILESCC(C)(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(C(F)(F)CF)C(F)(F)C(O)(F)F)C(F)(CO)C(F)(F)F
InChIInChI=1S/C17H18F18O4/c1-7(2,9(19,6-36)14(26,27)28)39-17(34,35)11(22,15(29,30)31)8(3,4)38-13(25,10(20,21)5-18)12(23,24)16(32,33)37/h36-37H,5-6H2,1-4H3
InChIKeyPSMJMBWBVDHMLD-UHFFFAOYSA-N
MW628.29 g/mol
LogP6.19
Rot. Bonds12

About 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol

2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol (PubChem CID 88576781) has the molecular formula C17H18F18O4 and a molecular weight of 628.29 g/mol. Its IUPAC name is 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol.

Molecular Properties

Compound Name2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol
PubChem CID88576781
Molecular FormulaC17H18F18O4
Molecular Weight628.29 g/mol
Exact Mass628.09
IUPAC Name2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol
SMILESCC(C)(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(C(F)(F)CF)C(F)(F)C(O)(F)F)C(F)(CO)C(F)(F)F
InChIInChI=1S/C17H18F18O4/c1-7(2,9(19,6-36)14(26,27)28)39-17(34,35)11(22,15(29,30)31)8(3,4)38-13(25,10(20,21)5-18)12(23,24)16(32,33)37/h36-37H,5-6H2,1-4H3
InChIKeyPSMJMBWBVDHMLD-UHFFFAOYSA-N
XLogP6.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.29
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol?
The IUPAC name of 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol (CID 88576781) is 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol.
What is the SMILES notation for 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol?
The canonical SMILES for 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol is CC(C)(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(C(F)(F)CF)C(F)(F)C(O)(F)F)C(F)(CO)C(F)(F)F.
What is the InChIKey of 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol?
The InChIKey is PSMJMBWBVDHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F18O4/c1-7(2,9(19,6-36)14(26,27)28)39-17(34,35)11(22,15(29,30)31)8(3,4)38-13(25,10(20,21)5-18)12(23,24)16(32,33)37/h36-37H,5-6H2,1-4H3.
What are the key properties of 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol?
2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol has a molecular weight of 628.29 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2,2,3,4,4,5-octafluoro-1-hydroxypentan-3-yl)oxy-2-(trifluoromethyl)butoxy]butan-1-ol is sourced from PubChem (CID 88576781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).