1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol

C14H24F6O2 — CID 90862034

IUPAC1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol
SMILESCCCCC(C)C(C)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H24F6O2/c1-5-6-7-9(2)11(4)22-10(3)8-12(21,13(15,16)17)14(18,19)20/h9-11,21H,5-8H2,1-4H3
InChIKeyKMFPXEAUPLBEDA-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.85
Rot. Bonds8

About 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol

1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol (PubChem CID 90862034) has the molecular formula C14H24F6O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol
PubChem CID90862034
Molecular FormulaC14H24F6O2
Molecular Weight338.33 g/mol
Exact Mass338.17
IUPAC Name1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol
SMILESCCCCC(C)C(C)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H24F6O2/c1-5-6-7-9(2)11(4)22-10(3)8-12(21,13(15,16)17)14(18,19)20/h9-11,21H,5-8H2,1-4H3
InChIKeyKMFPXEAUPLBEDA-UHFFFAOYSA-N
XLogP4.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol (CID 90862034) is 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol is CCCCC(C)C(C)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is KMFPXEAUPLBEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6O2/c1-5-6-7-9(2)11(4)22-10(3)8-12(21,13(15,16)17)14(18,19)20/h9-11,21H,5-8H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol?
1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 338.33 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(3-methylheptan-2-yloxy)-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 90862034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).