methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C13H22F3NO2 — CID 55106155

IUPACmethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCC(C(C)C)CC1
InChIInChI=1S/C13H22F3NO2/c1-9(2)10-4-6-12(7-5-10,11(18)19-3)17-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyKEXDMWLPBDJJIF-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 55106155) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID55106155
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCC(C(C)C)CC1
InChIInChI=1S/C13H22F3NO2/c1-9(2)10-4-6-12(7-5-10,11(18)19-3)17-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyKEXDMWLPBDJJIF-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 55106155) is methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is COC(=O)C1(NCC(F)(F)F)CCC(C(C)C)CC1.
What is the InChIKey of methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is KEXDMWLPBDJJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(2)10-4-6-12(7-5-10,11(18)19-3)17-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 55106155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).