4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine

C13H25F3N2O — CID 79116150

IUPAC4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
SMILESCCN(CCCOCC(F)(F)F)C1CCC(N)CC1
InChIInChI=1S/C13H25F3N2O/c1-2-18(12-6-4-11(17)5-7-12)8-3-9-19-10-13(14,15)16/h11-12H,2-10,17H2,1H3
InChIKeyUKEFPEUBYBPQRJ-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.55
Rot. Bonds7

About 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine

4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine (PubChem CID 79116150) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
PubChem CID79116150
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
SMILESCCN(CCCOCC(F)(F)F)C1CCC(N)CC1
InChIInChI=1S/C13H25F3N2O/c1-2-18(12-6-4-11(17)5-7-12)8-3-9-19-10-13(14,15)16/h11-12H,2-10,17H2,1H3
InChIKeyUKEFPEUBYBPQRJ-UHFFFAOYSA-N
XLogP2.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine (CID 79116150) is 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine is CCN(CCCOCC(F)(F)F)C1CCC(N)CC1.
What is the InChIKey of 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The InChIKey is UKEFPEUBYBPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-2-18(12-6-4-11(17)5-7-12)8-3-9-19-10-13(14,15)16/h11-12H,2-10,17H2,1H3.
What are the key properties of 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine has a molecular weight of 282.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79116150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).