3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane

C14H24F6O2 — CID 90239326

IUPAC3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane
SMILESCCCCCCC(C)C(C)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C14H24F6O2/c1-4-5-6-7-8-11(2)12(3,21-9-13(15,16)17)22-10-14(18,19)20/h11H,4-10H2,1-3H3
InChIKeyCQOSZAUSVLZMNK-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.47
Rot. Bonds10

About 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane

3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane (PubChem CID 90239326) has the molecular formula C14H24F6O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane.

Molecular Properties

Compound Name3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane
PubChem CID90239326
Molecular FormulaC14H24F6O2
Molecular Weight338.33 g/mol
Exact Mass338.17
IUPAC Name3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane
SMILESCCCCCCC(C)C(C)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C14H24F6O2/c1-4-5-6-7-8-11(2)12(3,21-9-13(15,16)17)22-10-14(18,19)20/h11H,4-10H2,1-3H3
InChIKeyCQOSZAUSVLZMNK-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Diethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
CID 10152191
(6R)-6,10-dimethyl-2,2-bis(2,2,2-trifluoroethoxy)undecane
CID 90239071
(6R,10R)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadecane
CID 90239969
1,5,5,7,7-Pentafluoro-4-(methoxymethoxy)-2-methyl-4-(trifluoromethyl)octane
CID 20781750
4-(Ethoxymethoxy)-1,5,5,7,7-pentafluoro-2-methyl-4-(trifluoromethyl)octane
CID 20781756
2-Ethoxy-5-fluoro-2-methyl-5-(1,1,1-trifluoropropan-2-yl)oxolane
CID 59010318
5-Ethoxy-5-ethyl-2-fluoro-3-methyl-2-(1,1,1-trifluoropropan-2-yl)oxolane
CID 59010327
2-Ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane
CID 59010328
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methoxy-6-methyl-4-(1,1,2,2,2-pentafluoroethyl)oxane
CID 59010333
2-Ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-4-(trifluoromethyl)oxane
CID 59010335
2,4-Bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyl-2-propoxyoxane
CID 59010341
2-Ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methyloxane
CID 59010350

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane?
The IUPAC name of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane (CID 90239326) is 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane.
What is the SMILES notation for 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane?
The canonical SMILES for 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane is CCCCCCC(C)C(C)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane?
The InChIKey is CQOSZAUSVLZMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6O2/c1-4-5-6-7-8-11(2)12(3,21-9-13(15,16)17)22-10-14(18,19)20/h11H,4-10H2,1-3H3.
What are the key properties of 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane?
3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane has a molecular weight of 338.33 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane is sourced from PubChem (CID 90239326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).