1,1,1-trifluoro-4-(2-methylpropoxy)pentane

C9H17F3O — CID 170367964

IUPAC1,1,1-trifluoro-4-(2-methylpropoxy)pentane
SMILESCC(C)COC(C)CCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-7(2)6-13-8(3)4-5-9(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyJYVOAEXPEIEERV-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.39
Rot. Bonds5

About 1,1,1-trifluoro-4-(2-methylpropoxy)pentane

1,1,1-trifluoro-4-(2-methylpropoxy)pentane (PubChem CID 170367964) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-methylpropoxy)pentane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-methylpropoxy)pentane
PubChem CID170367964
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name1,1,1-trifluoro-4-(2-methylpropoxy)pentane
SMILESCC(C)COC(C)CCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-7(2)6-13-8(3)4-5-9(10,11)12/h7-8H,4-6H2,1-3H3
InChIKeyJYVOAEXPEIEERV-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-methylpropoxy)pentane?
The IUPAC name of 1,1,1-trifluoro-4-(2-methylpropoxy)pentane (CID 170367964) is 1,1,1-trifluoro-4-(2-methylpropoxy)pentane.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-methylpropoxy)pentane?
The canonical SMILES for 1,1,1-trifluoro-4-(2-methylpropoxy)pentane is CC(C)COC(C)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-methylpropoxy)pentane?
The InChIKey is JYVOAEXPEIEERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-7(2)6-13-8(3)4-5-9(10,11)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(2-methylpropoxy)pentane?
1,1,1-trifluoro-4-(2-methylpropoxy)pentane has a molecular weight of 198.23 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-methylpropoxy)pentane is sourced from PubChem (CID 170367964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).