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

C14H27F3N2O — CID 79122892

IUPAC1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N2O/c1-3-18-12-5-7-13(8-6-12)19(2)9-4-10-20-11-14(15,16)17/h12-13,18H,3-11H2,1-2H3
InChIKeyYBMRVYWXNOSSFZ-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.81
Rot. Bonds8

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

1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine (PubChem CID 79122892) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
PubChem CID79122892
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC Name1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N2O/c1-3-18-12-5-7-13(8-6-12)19(2)9-4-10-20-11-14(15,16)17/h12-13,18H,3-11H2,1-2H3
InChIKeyYBMRVYWXNOSSFZ-UHFFFAOYSA-N
XLogP2.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.81
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 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine (CID 79122892) is 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine is CCNC1CCC(N(C)CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
The InChIKey is YBMRVYWXNOSSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-3-18-12-5-7-13(8-6-12)19(2)9-4-10-20-11-14(15,16)17/h12-13,18H,3-11H2,1-2H3.
What are the key properties of 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine?
1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine has a molecular weight of 296.38 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-N-methyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79122892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).