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

C11H15F3N2O — CID 112647815

IUPAC5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
SMILESCc1cc(N)cc(NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O/c1-8-4-9(15)6-10(5-8)16-2-3-17-7-11(12,13)14/h4-6,16H,2-3,7,15H2,1H3
InChIKeyNNJKRIIASUHUOK-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.57
Rot. Bonds5

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

5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine (PubChem CID 112647815) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
PubChem CID112647815
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
SMILESCc1cc(N)cc(NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O/c1-8-4-9(15)6-10(5-8)16-2-3-17-7-11(12,13)14/h4-6,16H,2-3,7,15H2,1H3
InChIKeyNNJKRIIASUHUOK-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Morpholin-4-yl)-2-(trifluoromethyl)aniline
CID 822225
Methyl 2-[3-(trifluoromethyl)anilino]acetate
CID 251270
2,6-Dihydroxyethylaminotoluene
CID 10130524
m-Tolylethanolamine
CID 66886
(3-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 247832
(R)-1-(3-Morpholin-4-YL-phenyl)-ethylamine
CID 42551788
(S)-1-(3-morpholinophenyl)ethanamine
CID 42551790
2-((4-Amino-2-(trifluoromethyl)phenyl)amino)ethanol
CID 14473049
N1,N1-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
CID 18543350
N1-(1-methoxypropan-2-yl)-N2-(3-(trifluoromethyl)phenyl)oxalamide
CID 45000975
3-N-propyl-5-(trifluoromethyl)benzene-1,3-diamine
CID 118707076
2-((3-(Trifluoromethyl)phenyl)amino)ethanol
CID 15636103

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine?
The IUPAC name of 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine (CID 112647815) is 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine?
The canonical SMILES for 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine is Cc1cc(N)cc(NCCOCC(F)(F)F)c1.
What is the InChIKey of 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine?
The InChIKey is NNJKRIIASUHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-8-4-9(15)6-10(5-8)16-2-3-17-7-11(12,13)14/h4-6,16H,2-3,7,15H2,1H3.
What are the key properties of 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine?
5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine has a molecular weight of 248.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 112647815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).