4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline

C16H10F6N4O — CID 167165237

IUPAC4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(-c2nnc(-c3ccc(N)c(C(F)(F)F)c3)o2)cc1C(F)(F)F
InChIInChI=1S/C16H10F6N4O/c17-15(18,19)9-5-7(1-3-11(9)23)13-25-26-14(27-13)8-2-4-12(24)10(6-8)16(20,21)22/h1-6H,23-24H2
InChIKeyPPVYFLLSROXCRK-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.61
Rot. Bonds2

About 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline

4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline (PubChem CID 167165237) has the molecular formula C16H10F6N4O and a molecular weight of 388.27 g/mol. Its IUPAC name is 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline
PubChem CID167165237
Molecular FormulaC16H10F6N4O
Molecular Weight388.27 g/mol
Exact Mass388.08
IUPAC Name4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline
SMILESNc1ccc(-c2nnc(-c3ccc(N)c(C(F)(F)F)c3)o2)cc1C(F)(F)F
InChIInChI=1S/C16H10F6N4O/c17-15(18,19)9-5-7(1-3-11(9)23)13-25-26-14(27-13)8-2-4-12(24)10(6-8)16(20,21)22/h1-6H,23-24H2
InChIKeyPPVYFLLSROXCRK-UHFFFAOYSA-N
XLogP4.61
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.61
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-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 59863067
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62069880
4-[[4-amino-3-(trifluoromethyl)phenyl]diazenyl]-2-(trifluoromethyl)aniline
CID 134604008
4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
CID 165118434
4-[8-[4-amino-3-(trifluoromethyl)phenyl]-10-methylphenoxazin-2-yl]-2-(trifluoromethyl)aniline
CID 171073522
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
4-methyl-2-(trifluoromethyl)aniline
CID 2737710
4-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)aniline
CID 166047782
2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
CID 89251950
2-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850834
2-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
CID 107289637

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline (CID 167165237) is 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline is Nc1ccc(-c2nnc(-c3ccc(N)c(C(F)(F)F)c3)o2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline?
The InChIKey is PPVYFLLSROXCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O/c17-15(18,19)9-5-7(1-3-11(9)23)13-25-26-14(27-13)8-2-4-12(24)10(6-8)16(20,21)22/h1-6H,23-24H2.
What are the key properties of 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline?
4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline has a molecular weight of 388.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-amino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 167165237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).