3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

C13H27F3N2 — CID 81012737

IUPAC3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCN(CC(F)(F)F)C(C)C(C)CNCC(C)C
InChIInChI=1S/C13H27F3N2/c1-6-18(9-13(14,15)16)12(5)11(4)8-17-7-10(2)3/h10-12,17H,6-9H2,1-5H3
InChIKeyNIEWYAOYNZAIMS-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.14
Rot. Bonds8

About 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (PubChem CID 81012737) has the molecular formula C13H27F3N2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
PubChem CID81012737
Molecular FormulaC13H27F3N2
Molecular Weight268.37 g/mol
Exact Mass268.21
IUPAC Name3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESCCN(CC(F)(F)F)C(C)C(C)CNCC(C)C
InChIInChI=1S/C13H27F3N2/c1-6-18(9-13(14,15)16)12(5)11(4)8-17-7-10(2)3/h10-12,17H,6-9H2,1-5H3
InChIKeyNIEWYAOYNZAIMS-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The IUPAC name of 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (CID 81012737) is 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is CCN(CC(F)(F)F)C(C)C(C)CNCC(C)C.
What is the InChIKey of 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The InChIKey is NIEWYAOYNZAIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N2/c1-6-18(9-13(14,15)16)12(5)11(4)8-17-7-10(2)3/h10-12,17H,6-9H2,1-5H3.
What are the key properties of 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine has a molecular weight of 268.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-2-methyl-1-N-(2-methylpropyl)-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is sourced from PubChem (CID 81012737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).