2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol

C18H25F13O3 — CID 89145260

IUPAC2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol
SMILESCC(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(F)C(F)CC(C)(C)C)C(F)(CO)C(F)(F)F
InChIInChI=1S/C18H25F13O3/c1-9(13(20,8-32)16(24,25)26)33-18(30,31)15(23,17(27,28)29)12(5,6)34-14(21,22)10(19)7-11(2,3)4/h9-10,32H,7-8H2,1-6H3
InChIKeyVQEHGVQNZLZXPY-UHFFFAOYSA-N
MW536.37 g/mol
LogP6.68
Rot. Bonds10

About 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol

2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol (PubChem CID 89145260) has the molecular formula C18H25F13O3 and a molecular weight of 536.37 g/mol. Its IUPAC name is 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol.

Molecular Properties

Compound Name2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol
PubChem CID89145260
Molecular FormulaC18H25F13O3
Molecular Weight536.37 g/mol
Exact Mass536.16
IUPAC Name2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol
SMILESCC(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(F)C(F)CC(C)(C)C)C(F)(CO)C(F)(F)F
InChIInChI=1S/C18H25F13O3/c1-9(13(20,8-32)16(24,25)26)33-18(30,31)15(23,17(27,28)29)12(5,6)34-14(21,22)10(19)7-11(2,3)4/h9-10,32H,7-8H2,1-6H3
InChIKeyVQEHGVQNZLZXPY-UHFFFAOYSA-N
XLogP6.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol?
The IUPAC name of 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol (CID 89145260) is 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol.
What is the SMILES notation for 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol?
The canonical SMILES for 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol is CC(OC(F)(F)C(F)(C(F)(F)F)C(C)(C)OC(F)(F)C(F)CC(C)(C)C)C(F)(CO)C(F)(F)F.
What is the InChIKey of 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol?
The InChIKey is VQEHGVQNZLZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F13O3/c1-9(13(20,8-32)16(24,25)26)33-18(30,31)15(23,17(27,28)29)12(5,6)34-14(21,22)10(19)7-11(2,3)4/h9-10,32H,7-8H2,1-6H3.
What are the key properties of 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol?
2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol has a molecular weight of 536.37 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(trifluoromethyl)-3-[1,1,2-trifluoro-3-methyl-3-(1,1,2-trifluoro-4,4-dimethylpentoxy)-2-(trifluoromethyl)butoxy]butan-1-ol is sourced from PubChem (CID 89145260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).