N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C13H19F3N2O — CID 107104598

IUPACN-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)N(C)C(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O/c1-9(2)18(3)12(8-17)10-5-4-6-11(7-10)19-13(14,15)16/h4-7,9,12H,8,17H2,1-3H3
InChIKeyJEPGVGMJMGCEMR-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.93
Rot. Bonds5

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

N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 107104598) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID107104598
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)N(C)C(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O/c1-9(2)18(3)12(8-17)10-5-4-6-11(7-10)19-13(14,15)16/h4-7,9,12H,8,17H2,1-3H3
InChIKeyJEPGVGMJMGCEMR-UHFFFAOYSA-N
XLogP2.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104622
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104677
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 115985746

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 107104598) is N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CC(C)N(C)C(CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is JEPGVGMJMGCEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-9(2)18(3)12(8-17)10-5-4-6-11(7-10)19-13(14,15)16/h4-7,9,12H,8,17H2,1-3H3.
What are the key properties of N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 276.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107104598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).