2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine

C12H19F3N4 — CID 106251652

IUPAC2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCCC(CC)(CN)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-3-11(4-2,7-16)8-18-10-17-6-5-9(19-10)12(13,14)15/h5-6H,3-4,7-8,16H2,1-2H3,(H,17,18,19)
InChIKeyVVRFNXYSRBELAT-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.67
Rot. Bonds6

About 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine

2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 106251652) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID106251652
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCCC(CC)(CN)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-3-11(4-2,7-16)8-18-10-17-6-5-9(19-10)12(13,14)15/h5-6H,3-4,7-8,16H2,1-2H3,(H,17,18,19)
InChIKeyVVRFNXYSRBELAT-UHFFFAOYSA-N
XLogP2.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine (CID 106251652) is 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine is CCC(CC)(CN)CNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is VVRFNXYSRBELAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-3-11(4-2,7-16)8-18-10-17-6-5-9(19-10)12(13,14)15/h5-6H,3-4,7-8,16H2,1-2H3,(H,17,18,19).
What are the key properties of 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 276.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N'-[4-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 106251652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).