4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine

C8H15F3N2O — CID 82711011

IUPAC4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine
SMILESNC1CCC(NOCC(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O/c9-8(10,11)5-14-13-7-3-1-6(12)2-4-7/h6-7,13H,1-5,12H2
InChIKeyQUAGWSOXYZIUML-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.34
Rot. Bonds3

About 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine

4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine (PubChem CID 82711011) has the molecular formula C8H15F3N2O and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine
PubChem CID82711011
Molecular FormulaC8H15F3N2O
Molecular Weight212.21 g/mol
Exact Mass212.11
IUPAC Name4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine
SMILESNC1CCC(NOCC(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2O/c9-8(10,11)5-14-13-7-3-1-6(12)2-4-7/h6-7,13H,1-5,12H2
InChIKeyQUAGWSOXYZIUML-UHFFFAOYSA-N
XLogP1.34
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine (CID 82711011) is 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine is NC1CCC(NOCC(F)(F)F)CC1.
What is the InChIKey of 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine?
The InChIKey is QUAGWSOXYZIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O/c9-8(10,11)5-14-13-7-3-1-6(12)2-4-7/h6-7,13H,1-5,12H2.
What are the key properties of 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine?
4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine has a molecular weight of 212.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2,2-trifluoroethoxy)cyclohexane-1,4-diamine is sourced from PubChem (CID 82711011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).