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

C12H17F3N2O — CID 83325765

IUPACN',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)18-12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyAELKRDVNIKDFLH-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.24
Rot. Bonds6

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

N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine (PubChem CID 83325765) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
PubChem CID83325765
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)18-12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyAELKRDVNIKDFLH-UHFFFAOYSA-N
XLogP2.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561
2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
CID 107104428

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine (CID 83325765) is N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine is CN(C)CCNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is AELKRDVNIKDFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)18-12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 262.27 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 83325765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).