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

C12H20F3NO3 — CID 79637508

IUPACmethyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-8(12(13,14)15)19-9-5-4-6-11(7-9,16-2)10(17)18-3/h8-9,16H,4-7H2,1-3H3
InChIKeyVSPNWFWYEZWXES-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.03
Rot. Bonds4

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

methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 79637508) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID79637508
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namemethyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-8(12(13,14)15)19-9-5-4-6-11(7-9,16-2)10(17)18-3/h8-9,16H,4-7H2,1-3H3
InChIKeyVSPNWFWYEZWXES-UHFFFAOYSA-N
XLogP2.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate (CID 79637508) is methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(OC(C)C(F)(F)F)C1.
What is the InChIKey of methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is VSPNWFWYEZWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-8(12(13,14)15)19-9-5-4-6-11(7-9,16-2)10(17)18-3/h8-9,16H,4-7H2,1-3H3.
What are the key properties of methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate?
methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79637508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).