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

C11H12F12O — CID 88866011

IUPAC1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane
SMILESCCCCCOC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12O/c1-2-3-4-5-24-8(14,11(21,22)23)6(12)7(13,9(15,16)17)10(18,19)20/h6H,2-5H2,1H3
InChIKeySYXKHNFFWIHGQU-UHFFFAOYSA-N
MW388.19 g/mol
LogP5.59
Rot. Bonds7

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

1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane (PubChem CID 88866011) has the molecular formula C11H12F12O and a molecular weight of 388.19 g/mol. Its IUPAC name is 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane
PubChem CID88866011
Molecular FormulaC11H12F12O
Molecular Weight388.19 g/mol
Exact Mass388.07
IUPAC Name1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane
SMILESCCCCCOC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12O/c1-2-3-4-5-24-8(14,11(21,22)23)6(12)7(13,9(15,16)17)10(18,19)20/h6H,2-5H2,1H3
InChIKeySYXKHNFFWIHGQU-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.19
LogP ≤ 55.59
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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Related Compounds

3-Ethoxyperfluoro(2-methylhexane)
CID 2782436
Decafluoro-di-n-pentylether
CID 11688646
1-(2,2,3,3-Tetrafluoropropyloxy)pentane
CID 11229430
Hexafluorisopropylmethylather
CID 129635123
1-Fluoro-2-methyl-2-(2,2,2-trifluoroethoxy)pentane
CID 10584237
2-Fluoro-2-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 10798148
1,1,1,2,3,4,5,5,5-Nonafluoro-2-(([2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl]oxy)methyl)-4-(trifluoromethyl)pentane
CID 91743406
1,1,2,2,3,3,4,4-Octafluoro-5-propoxypentane
CID 12100156
2-Butoxy-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
CID 12713814
[1,1,1-Trifluoro-2-(trifluoromethyl)pentan-2-yl]oxycyclopentane
CID 13709899
1,1,2,2,3,3,4,4-Octafluoro-5-(2-methylpropoxy)pentane
CID 14595650
1,1,1,2,2,3,3,5,5,5-Decafluoro-4-propoxy-4-(trifluoromethyl)pentane
CID 15006619

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane (CID 88866011) is 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane is CCCCCOC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane?
The InChIKey is SYXKHNFFWIHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12O/c1-2-3-4-5-24-8(14,11(21,22)23)6(12)7(13,9(15,16)17)10(18,19)20/h6H,2-5H2,1H3.
What are the key properties of 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane?
1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane has a molecular weight of 388.19 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,4,5,5,5-nonafluoro-2-pentoxy-4-(trifluoromethyl)pentane is sourced from PubChem (CID 88866011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).