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

C14H24F3NO2 — CID 60998221

IUPACethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCCC1CCC(NCC(F)(F)F)(C(=O)OCC)CC1
InChIInChI=1S/C14H24F3NO2/c1-3-5-11-6-8-13(9-7-11,12(19)20-4-2)18-10-14(15,16)17/h11,18H,3-10H2,1-2H3
InChIKeyKYIRGKGGPYNTCI-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 60998221) has the molecular formula C14H24F3NO2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID60998221
Molecular FormulaC14H24F3NO2
Molecular Weight295.34 g/mol
Exact Mass295.18
IUPAC Nameethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCCC1CCC(NCC(F)(F)F)(C(=O)OCC)CC1
InChIInChI=1S/C14H24F3NO2/c1-3-5-11-6-8-13(9-7-11,12(19)20-4-2)18-10-14(15,16)17/h11,18H,3-10H2,1-2H3
InChIKeyKYIRGKGGPYNTCI-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 60998221) is ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCCC1CCC(NCC(F)(F)F)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is KYIRGKGGPYNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO2/c1-3-5-11-6-8-13(9-7-11,12(19)20-4-2)18-10-14(15,16)17/h11,18H,3-10H2,1-2H3.
What are the key properties of ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 60998221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).