[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate

C12H19F5O2 — CID 90266536

IUPAC[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate
SMILESCCC(C)(COC=O)C(F)(F)C(C)(CC)C(F)(F)F
InChIInChI=1S/C12H19F5O2/c1-5-9(3,7-19-8-18)11(13,14)10(4,6-2)12(15,16)17/h8H,5-7H2,1-4H3
InChIKeyLBEAMZUJARTCRI-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.19
Rot. Bonds7

About [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate

[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate (PubChem CID 90266536) has the molecular formula C12H19F5O2 and a molecular weight of 290.27 g/mol. Its IUPAC name is [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate.

Molecular Properties

Compound Name[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate
PubChem CID90266536
Molecular FormulaC12H19F5O2
Molecular Weight290.27 g/mol
Exact Mass290.13
IUPAC Name[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate
SMILESCCC(C)(COC=O)C(F)(F)C(C)(CC)C(F)(F)F
InChIInChI=1S/C12H19F5O2/c1-5-9(3,7-19-8-18)11(13,14)10(4,6-2)12(15,16)17/h8H,5-7H2,1-4H3
InChIKeyLBEAMZUJARTCRI-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-3,3,5-trimethyl-5-(trifluoromethyl)heptane
CID 87075252
(1,1,1-trifluoro-2-methylbutan-2-yl) formate
CID 162773826
lithium;ethyl formate;hydroxide
CID 174914217
ethyl formate;trifluoroborane
CID 88614500
tert-butyl 3-[1,1-difluoro-2-methyl-2-(trifluoromethyl)butoxy]propanoate
CID 101362037
ethyl formate;methanol
CID 87496134
calcium;ethyl formate;dichloride
CID 174827324
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
(2-methyl-2-propan-2-ylpentyl) formate
CID 87469777
(3-amino-1,1,1-trifluoro-2-methylpropan-2-yl) formate
CID 175191591
ethyl formate;isocyanoethane
CID 161002490
1,1,1,3,3,3-hexafluoro-2-(methoxymethyl)-2-methylpropane
CID 21062401

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate?
The IUPAC name of [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate (CID 90266536) is [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate.
What is the SMILES notation for [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate?
The canonical SMILES for [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate is CCC(C)(COC=O)C(F)(F)C(C)(CC)C(F)(F)F.
What is the InChIKey of [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate?
The InChIKey is LBEAMZUJARTCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2/c1-5-9(3,7-19-8-18)11(13,14)10(4,6-2)12(15,16)17/h8H,5-7H2,1-4H3.
What are the key properties of [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate?
[2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate has a molecular weight of 290.27 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3,3-difluoro-2,4-dimethyl-4-(trifluoromethyl)hexyl] formate is sourced from PubChem (CID 90266536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).