5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine

C13H11F3N2O — CID 126478251

IUPAC5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
SMILESNc1cc(N)cc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)8-2-1-3-11(4-8)19-12-6-9(17)5-10(18)7-12/h1-7H,17-18H2
InChIKeyXSITYSINAIQBJI-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.66
Rot. Bonds2

About 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine

5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine (PubChem CID 126478251) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
PubChem CID126478251
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
SMILESNc1cc(N)cc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)8-2-1-3-11(4-8)19-12-6-9(17)5-10(18)7-12/h1-7H,17-18H2
InChIKeyXSITYSINAIQBJI-UHFFFAOYSA-N
XLogP3.66
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
3-(3-ethylphenoxy)-5-(trifluoromethyl)aniline
CID 82995318
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
3-[3-[2-[3-(3-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4-[3-[2-[3-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
CID 157307509
6-[3-(trifluoromethyl)phenoxy]pyridazin-3-amine
CID 14294275
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
CID 71146552
CID 71146552

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine?
The IUPAC name of 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine (CID 126478251) is 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine is Nc1cc(N)cc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine?
The InChIKey is XSITYSINAIQBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c14-13(15,16)8-2-1-3-11(4-8)19-12-6-9(17)5-10(18)7-12/h1-7H,17-18H2.
What are the key properties of 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine?
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine has a molecular weight of 268.24 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 126478251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).