1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

C12H23F3N2O — CID 79122588

IUPAC1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)CCOC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-3-16-10-4-6-11(7-5-10)17(2)8-9-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyHRIJRLXOHKTINH-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.38
Rot. Bonds6

About 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (PubChem CID 79122588) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
PubChem CID79122588
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)CCOC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-3-16-10-4-6-11(7-5-10)17(2)8-9-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyHRIJRLXOHKTINH-UHFFFAOYSA-N
XLogP2.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (CID 79122588) is 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is CCNC1CCC(N(C)CCOC(F)(F)F)CC1.
What is the InChIKey of 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The InChIKey is HRIJRLXOHKTINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-3-16-10-4-6-11(7-5-10)17(2)8-9-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
1-N-ethyl-4-N-methyl-4-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine has a molecular weight of 268.32 g/mol, XLogP of 2.38, 6 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-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79122588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).