trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate

C11H17F3O5 — CID 54462913

IUPACtrifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
SMILESCOC1CC(C(=O)OC(F)(F)F)CC(OC)C1OC
InChIInChI=1S/C11H17F3O5/c1-16-7-4-6(10(15)19-11(12,13)14)5-8(17-2)9(7)18-3/h6-9H,4-5H2,1-3H3
InChIKeyXCVYSZFSSLRSEX-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.50
Rot. Bonds4

About trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate

trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate (PubChem CID 54462913) has the molecular formula C11H17F3O5 and a molecular weight of 286.25 g/mol. Its IUPAC name is trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
PubChem CID54462913
Molecular FormulaC11H17F3O5
Molecular Weight286.25 g/mol
Exact Mass286.10
IUPAC Nametrifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
SMILESCOC1CC(C(=O)OC(F)(F)F)CC(OC)C1OC
InChIInChI=1S/C11H17F3O5/c1-16-7-4-6(10(15)19-11(12,13)14)5-8(17-2)9(7)18-3/h6-9H,4-5H2,1-3H3
InChIKeyXCVYSZFSSLRSEX-UHFFFAOYSA-N
XLogP1.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703
D-(-)-Quinic acid, tetramethyl ether, methyl ester
CID 91725778
3,4,5-Tris(1,1,2,2,2-pentafluoroethoxy)cyclohexane-1-carbonyl fluoride
CID 17881224
3,4,5-Tris(trifluoromethoxy)cyclohexane-1-carbonyl fluoride
CID 17881225
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225837
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
CID 58225847
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
CID 59602389
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602469
2-(2,2-Difluoropropanoyloxy)ethyl 4-acetyloxycyclohexane-1-carboxylate
CID 59616236
2-(3,4-Dimethoxycyclohexyl)-2,2-difluoroacetic acid
CID 69731652
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,3,3,3-tetrafluoro-2-methylpropanoate
CID 89960110
Methyl 2-[3,4-bis(trifluoromethoxy)cyclohexyl]acetate
CID 140422465

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
The IUPAC name of trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate (CID 54462913) is trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate.
What is the SMILES notation for trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
The canonical SMILES for trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate is COC1CC(C(=O)OC(F)(F)F)CC(OC)C1OC.
What is the InChIKey of trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
The InChIKey is XCVYSZFSSLRSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O5/c1-16-7-4-6(10(15)19-11(12,13)14)5-8(17-2)9(7)18-3/h6-9H,4-5H2,1-3H3.
What are the key properties of trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 3,4,5-trimethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 54462913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).