N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine

C14H27F3N2O — CID 61492316

IUPACN'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
SMILESNCCCN(CCOCC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C14H27F3N2O/c15-14(16,17)12-20-11-10-19(9-5-8-18)13-6-3-1-2-4-7-13/h13H,1-12,18H2
InChIKeyMLHMVUYIXKLCME-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.94
Rot. Bonds8

About N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine

N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine (PubChem CID 61492316) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
PubChem CID61492316
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC NameN'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
SMILESNCCCN(CCOCC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C14H27F3N2O/c15-14(16,17)12-20-11-10-19(9-5-8-18)13-6-3-1-2-4-7-13/h13H,1-12,18H2
InChIKeyMLHMVUYIXKLCME-UHFFFAOYSA-N
XLogP2.94
TPSA38.49 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 ≤ 52.94
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 N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine?
The IUPAC name of N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine (CID 61492316) is N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine is NCCCN(CCOCC(F)(F)F)C1CCCCCC1.
What is the InChIKey of N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine?
The InChIKey is MLHMVUYIXKLCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O/c15-14(16,17)12-20-11-10-19(9-5-8-18)13-6-3-1-2-4-7-13/h13H,1-12,18H2.
What are the key properties of N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine?
N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine has a molecular weight of 296.38 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cycloheptyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine is sourced from PubChem (CID 61492316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).