methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate

C13H22F3NO3 — CID 79637432

IUPACmethyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-4-17-12(11(18)19-3)7-5-6-10(8-12)20-9(2)13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyMHKXJHAOFNTVSX-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.42
Rot. Bonds5

About methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate

methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 79637432) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID79637432
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Namemethyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-4-17-12(11(18)19-3)7-5-6-10(8-12)20-9(2)13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyMHKXJHAOFNTVSX-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate (CID 79637432) is methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate is CCNC1(C(=O)OC)CCCC(OC(C)C(F)(F)F)C1.
What is the InChIKey of methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is MHKXJHAOFNTVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-4-17-12(11(18)19-3)7-5-6-10(8-12)20-9(2)13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(ethylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79637432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).