1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine

C14H29F3N2O — CID 61491300

IUPAC1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCCCOCC(F)(F)F
InChIInChI=1S/C14H29F3N2O/c1-4-19(5-2)10-6-8-13(3)18-9-7-11-20-12-14(15,16)17/h13,18H,4-12H2,1-3H3
InChIKeyUOJLNECGTGCXIF-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.06
Rot. Bonds12

About 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine

1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine (PubChem CID 61491300) has the molecular formula C14H29F3N2O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine
PubChem CID61491300
Molecular FormulaC14H29F3N2O
Molecular Weight298.39 g/mol
Exact Mass298.22
IUPAC Name1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCCCOCC(F)(F)F
InChIInChI=1S/C14H29F3N2O/c1-4-19(5-2)10-6-8-13(3)18-9-7-11-20-12-14(15,16)17/h13,18H,4-12H2,1-3H3
InChIKeyUOJLNECGTGCXIF-UHFFFAOYSA-N
XLogP3.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.06
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,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine (CID 61491300) is 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine is CCN(CC)CCCC(C)NCCCOCC(F)(F)F.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine?
The InChIKey is UOJLNECGTGCXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N2O/c1-4-19(5-2)10-6-8-13(3)18-9-7-11-20-12-14(15,16)17/h13,18H,4-12H2,1-3H3.
What are the key properties of 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine has a molecular weight of 298.39 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[3-(2,2,2-trifluoroethoxy)propyl]pentane-1,4-diamine is sourced from PubChem (CID 61491300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).