ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

C14H22F3NO3 — CID 79634932

IUPACethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC2CC2)CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO3/c1-2-20-12(19)13(18-10-5-6-10)7-3-4-11(8-13)21-9-14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyXTZLZNCFKZXXPD-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.56
Rot. Bonds6

About ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 79634932) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
PubChem CID79634932
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Nameethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC2CC2)CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO3/c1-2-20-12(19)13(18-10-5-6-10)7-3-4-11(8-13)21-9-14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyXTZLZNCFKZXXPD-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (CID 79634932) is ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is CCOC(=O)C1(NC2CC2)CCCC(OCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is XTZLZNCFKZXXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-2-20-12(19)13(18-10-5-6-10)7-3-4-11(8-13)21-9-14(15,16)17/h10-11,18H,2-9H2,1H3.
What are the key properties of ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).