3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine

C11H16F3N3 — CID 170985620

IUPAC3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCNCCN(C)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H16F3N3/c1-16-3-4-17(2)10-6-8(11(12,13)14)5-9(15)7-10/h5-7,16H,3-4,15H2,1-2H3
InChIKeySDPLIXZAJAYHLW-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.94
Rot. Bonds4

About 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 170985620) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID170985620
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCNCCN(C)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H16F3N3/c1-16-3-4-17(2)10-6-8(11(12,13)14)5-9(15)7-10/h5-7,16H,3-4,15H2,1-2H3
InChIKeySDPLIXZAJAYHLW-UHFFFAOYSA-N
XLogP1.94
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 170985620) is 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine is CNCCN(C)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is SDPLIXZAJAYHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-16-3-4-17(2)10-6-8(11(12,13)14)5-9(15)7-10/h5-7,16H,3-4,15H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 247.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 170985620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).