1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine

C11H23F3N2O — CID 54962069

IUPAC1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCOCC(F)(F)F
InChIInChI=1S/C11H23F3N2O/c1-9(2)10(7-16(3)4)15-5-6-17-8-11(12,13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyZMHOIJWULJXMQR-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.74
Rot. Bonds8

About 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine (PubChem CID 54962069) has the molecular formula C11H23F3N2O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine
PubChem CID54962069
Molecular FormulaC11H23F3N2O
Molecular Weight256.31 g/mol
Exact Mass256.18
IUPAC Name1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCOCC(F)(F)F
InChIInChI=1S/C11H23F3N2O/c1-9(2)10(7-16(3)4)15-5-6-17-8-11(12,13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyZMHOIJWULJXMQR-UHFFFAOYSA-N
XLogP1.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.74
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,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine (CID 54962069) is 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine is CC(C)C(CN(C)C)NCCOCC(F)(F)F.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine?
The InChIKey is ZMHOIJWULJXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N2O/c1-9(2)10(7-16(3)4)15-5-6-17-8-11(12,13)14/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine has a molecular weight of 256.31 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,2-diamine is sourced from PubChem (CID 54962069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).