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

C19H14F6N4O2 — CID 143554751

IUPAC2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILES[H]/N=C/c1ccc(-c2noc(-c3ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c3)n2)cc1N
InChIInChI=1S/C19H14F6N4O2/c1-9(18(20,21)22)30-15-5-4-11(6-13(15)19(23,24)25)17-28-16(29-31-17)10-2-3-12(8-26)14(27)7-10/h2-9,26H,27H2,1H3/b26-8+
InChIKeyPXQMWQIOFFZTCP-MWRNPHMMSA-N
MW444.34 g/mol
LogP5.33
Rot. Bonds5

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

2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 143554751) has the molecular formula C19H14F6N4O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID143554751
Molecular FormulaC19H14F6N4O2
Molecular Weight444.34 g/mol
Exact Mass444.10
IUPAC Name2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILES[H]/N=C/c1ccc(-c2noc(-c3ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c3)n2)cc1N
InChIInChI=1S/C19H14F6N4O2/c1-9(18(20,21)22)30-15-5-4-11(6-13(15)19(23,24)25)17-28-16(29-31-17)10-2-3-12(8-26)14(27)7-10/h2-9,26H,27H2,1H3/b26-8+
InChIKeyPXQMWQIOFFZTCP-MWRNPHMMSA-N
XLogP5.33
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
CID 59214236
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
5-chloro-3-[5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11178521
3-(3-methylimidazo[1,2-a]pyridin-7-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214353
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446970
3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11485347
3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
CID 162079065
3-(3H-benzimidazol-5-yl)-5-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214344
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 162330110
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162340598
methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
CID 59214238

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 143554751) is 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline is [H]/N=C/c1ccc(-c2noc(-c3ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c3)n2)cc1N.
What is the InChIKey of 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is PXQMWQIOFFZTCP-MWRNPHMMSA-N. The full InChI is InChI=1S/C19H14F6N4O2/c1-9(18(20,21)22)30-15-5-4-11(6-13(15)19(23,24)25)17-28-16(29-31-17)10-2-3-12(8-26)14(27)7-10/h2-9,26H,27H2,1H3/b26-8+.
What are the key properties of 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 444.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 143554751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).