3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane

C10H10F12O — CID 58114587

IUPAC3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
SMILESCCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F12O/c1-2-3-4-23-6(12,5(11)7(13,14)15)8(16,9(17,18)19)10(20,21)22/h5H,2-4H2,1H3
InChIKeyMVRORMPOXGVSOT-UHFFFAOYSA-N
MW374.17 g/mol
LogP5.20
Rot. Bonds6

About 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane

3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane (PubChem CID 58114587) has the molecular formula C10H10F12O and a molecular weight of 374.17 g/mol. Its IUPAC name is 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
PubChem CID58114587
Molecular FormulaC10H10F12O
Molecular Weight374.17 g/mol
Exact Mass374.05
IUPAC Name3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
SMILESCCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F12O/c1-2-3-4-23-6(12,5(11)7(13,14)15)8(16,9(17,18)19)10(20,21)22/h5H,2-4H2,1H3
InChIKeyMVRORMPOXGVSOT-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.17
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
The IUPAC name of 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane (CID 58114587) is 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane.
What is the SMILES notation for 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
The canonical SMILES for 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane is CCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
The InChIKey is MVRORMPOXGVSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F12O/c1-2-3-4-23-6(12,5(11)7(13,14)15)8(16,9(17,18)19)10(20,21)22/h5H,2-4H2,1H3.
What are the key properties of 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane has a molecular weight of 374.17 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane is sourced from PubChem (CID 58114587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).