N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide

C16H12F3N5O2 — CID 155712987

IUPACN'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide
SMILESN/C(=N/O)c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C16H12F3N5O2/c17-16(18,19)9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)14-22-23-15(26-14)13(20)24-25/h1-8,21,25H,(H2,20,24)
InChIKeyCBDZDGXUXDKEQO-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.59
Rot. Bonds4

About N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide

N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide (PubChem CID 155712987) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide
PubChem CID155712987
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC NameN'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide
SMILESN/C(=N/O)c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C16H12F3N5O2/c17-16(18,19)9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)14-22-23-15(26-14)13(20)24-25/h1-8,21,25H,(H2,20,24)
InChIKeyCBDZDGXUXDKEQO-UHFFFAOYSA-N
XLogP3.59
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 155211847
2-[5-(2H-tetrazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 155224026
2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 155211848
2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146885562
N'-hydroxy-3-[4-(trifluoromethyl)anilino]pyridine-2-carboximidamide
CID 175873735
2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 155211862
methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide
CID 147374188
1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]imidazolidin-2-one
CID 155211888
(4S)-4-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]-1,3-oxazolidin-2-one
CID 155211851
tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate
CID 146842182
propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 166681009
[2,2,2-trifluoro-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl] 4-methylbenzenesulfonate
CID 155211836

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide?
The IUPAC name of N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide (CID 155712987) is N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide?
The canonical SMILES for N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide is N/C(=N/O)c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide?
The InChIKey is CBDZDGXUXDKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c17-16(18,19)9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)14-22-23-15(26-14)13(20)24-25/h1-8,21,25H,(H2,20,24).
What are the key properties of N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide?
N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide has a molecular weight of 363.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide is sourced from PubChem (CID 155712987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).