N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine

C11H15F3N2 — CID 104869635

IUPACN'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine
SMILESCN(CCCN)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H15F3N2/c1-16(4-2-3-15)7-8-5-10(13)11(14)6-9(8)12/h5-6H,2-4,7,15H2,1H3
InChIKeyCSTPMIRWZKCJOT-UHFFFAOYSA-N
MW232.25 g/mol
LogP1.88
Rot. Bonds5

About N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine

N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine (PubChem CID 104869635) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine
PubChem CID104869635
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC NameN'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine
SMILESCN(CCCN)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H15F3N2/c1-16(4-2-3-15)7-8-5-10(13)11(14)6-9(8)12/h5-6H,2-4,7,15H2,1H3
InChIKeyCSTPMIRWZKCJOT-UHFFFAOYSA-N
XLogP1.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine (CID 104869635) is N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine is CN(CCCN)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine?
The InChIKey is CSTPMIRWZKCJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c1-16(4-2-3-15)7-8-5-10(13)11(14)6-9(8)12/h5-6H,2-4,7,15H2,1H3.
What are the key properties of N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine?
N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine has a molecular weight of 232.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 104869635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).