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

C20H20F24O2 — CID 123414825

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.CCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C10H10F12O/c2*1-2-3-4-23-6(12,5(11)7(13,14)15)8(16,9(17,18)19)10(20,21)22/h2*5H,2-4H2,1H3
InChIKeyZTZNZRLHDLXNFV-UHFFFAOYSA-N
MW748.33 g/mol
LogP10.40
Rot. Bonds12

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 123414825) has the molecular formula C20H20F24O2 and a molecular weight of 748.33 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 CID123414825
Molecular FormulaC20H20F24O2
Molecular Weight748.33 g/mol
Exact Mass748.11
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.CCCCOC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C10H10F12O/c2*1-2-3-4-23-6(12,5(11)7(13,14)15)8(16,9(17,18)19)10(20,21)22/h2*5H,2-4H2,1H3
InChIKeyZTZNZRLHDLXNFV-UHFFFAOYSA-N
XLogP10.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.33
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexane
CID 150873626
1-butoxy-4-(trifluoromethoxy)butane
CID 152923004
(2S)-4-[(1S)-1-butoxyethoxy]-1,1,1,2,3,3-hexafluorobutane
CID 98041582
2-butoxy-1,1,1,2,3,3,4,4,5,5,5-undecafluoropentane
CID 151204416
1-(1,1,2,2-tetrabromoethoxy)butane
CID 134894303
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 112758192
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577
1-[1-butoxy-1-(trifluoromethoxy)ethoxy]butane
CID 22916515
2-[difluoro(propoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane
CID 22450708
2-bromo-2-butoxy-1,1,2-trifluoroethanol
CID 173107066
1-[dibutoxy(tributoxymethoxy)methoxy]butane
CID 150729336

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 123414825) 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.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 ZTZNZRLHDLXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10F12O/c2*1-2-3-4-23-6(12,5(11)7(13,14)15)8(16,9(17,18)19)10(20,21)22/h2*5H,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 748.33 g/mol, XLogP of 10.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 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 123414825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).