methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C13H22F3NO2 — CID 54893131

IUPACmethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCCC1CCC(NCC(F)(F)F)(C(=O)OC)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-4-10-5-7-12(8-6-10,11(18)19-2)17-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeySKRYXFPSKFENNM-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds5

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

methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 54893131) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID54893131
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCCC1CCC(NCC(F)(F)F)(C(=O)OC)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-4-10-5-7-12(8-6-10,11(18)19-2)17-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeySKRYXFPSKFENNM-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 54893131) is methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCCC1CCC(NCC(F)(F)F)(C(=O)OC)CC1.
What is the InChIKey of methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is SKRYXFPSKFENNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-4-10-5-7-12(8-6-10,11(18)19-2)17-9-13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54893131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).