N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

C12H17F3N2 — CID 16773347

IUPACN',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyFYGSTEFVMGKXIF-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.36
Rot. Bonds5

About N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 16773347) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID16773347
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyFYGSTEFVMGKXIF-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (CID 16773347) is N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is CN(C)CCNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is FYGSTEFVMGKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 16773347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).