4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine

C11H11F3N4O — CID 106393641

IUPAC4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCc2ncno2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O/c12-11(13,14)8-5-7(1-2-9(8)15)16-4-3-10-17-6-18-19-10/h1-2,5-6,16H,3-4,15H2
InChIKeyPUGMRWWGYVNUMM-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.33
Rot. Bonds4

About 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 106393641) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID106393641
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCc2ncno2)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O/c12-11(13,14)8-5-7(1-2-9(8)15)16-4-3-10-17-6-18-19-10/h1-2,5-6,16H,3-4,15H2
InChIKeyPUGMRWWGYVNUMM-UHFFFAOYSA-N
XLogP2.33
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)aniline
CID 103744326
2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
CID 114183089
2-amino-N-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzenesulfonamide
CID 106393801
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106393855
4-chloro-3-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114271173
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 103880354
2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 114185307
2-(trifluoromethyl)-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 106426395
2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridine-2,3-diamine
CID 106393561
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 106398876
4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393728
4-bromo-5-fluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393762

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 106393641) is 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NCCc2ncno2)cc1C(F)(F)F.
What is the InChIKey of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is PUGMRWWGYVNUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c12-11(13,14)8-5-7(1-2-9(8)15)16-4-3-10-17-6-18-19-10/h1-2,5-6,16H,3-4,15H2.
What are the key properties of 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 272.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 106393641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).