ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

C11H18F3NO3 — CID 141311511

IUPACethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-2-17-9(16)10(15)5-3-8(4-6-10)18-7-11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyKVYKMJZKWOFJEE-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.77
Rot. Bonds4

About ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 141311511) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
PubChem CID141311511
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-2-17-9(16)10(15)5-3-8(4-6-10)18-7-11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyKVYKMJZKWOFJEE-UHFFFAOYSA-N
XLogP1.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (CID 141311511) is ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is CCOC(=O)C1(N)CCC(OCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is KVYKMJZKWOFJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-17-9(16)10(15)5-3-8(4-6-10)18-7-11(12,13)14/h8H,2-7,15H2,1H3.
What are the key properties of ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 141311511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).