methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate

C12H19F3O3 — CID 101152576

IUPACmethyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate
SMILESCCOC1(C(F)(F)C(F)C(=O)OC)CCCCC1
InChIInChI=1S/C12H19F3O3/c1-3-18-11(7-5-4-6-8-11)12(14,15)9(13)10(16)17-2/h9H,3-8H2,1-2H3
InChIKeyBFPYNRDGHBXVOE-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate

methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate (PubChem CID 101152576) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate
PubChem CID101152576
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Namemethyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate
SMILESCCOC1(C(F)(F)C(F)C(=O)OC)CCCCC1
InChIInChI=1S/C12H19F3O3/c1-3-18-11(7-5-4-6-8-11)12(14,15)9(13)10(16)17-2/h9H,3-8H2,1-2H3
InChIKeyBFPYNRDGHBXVOE-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate?
The IUPAC name of methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate (CID 101152576) is methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate?
The canonical SMILES for methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate is CCOC1(C(F)(F)C(F)C(=O)OC)CCCCC1.
What is the InChIKey of methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate?
The InChIKey is BFPYNRDGHBXVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-3-18-11(7-5-4-6-8-11)12(14,15)9(13)10(16)17-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate?
methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate has a molecular weight of 268.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate is sourced from PubChem (CID 101152576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).