3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline

C16H11Cl2F3N2O — CID 91153610

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
SMILESNc1cccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c1
InChIInChI=1S/C16H11Cl2F3N2O/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(23-24-15)9-2-1-3-13(22)4-9/h1-8,23H,22H2
InChIKeyPNSMEHJCPLLTKQ-UHFFFAOYSA-N
MW375.18 g/mol
LogP4.91
Rot. Bonds2

About 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline (PubChem CID 91153610) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
PubChem CID91153610
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline
SMILESNc1cccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c1
InChIInChI=1S/C16H11Cl2F3N2O/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(23-24-15)9-2-1-3-13(22)4-9/h1-8,23H,22H2
InChIKeyPNSMEHJCPLLTKQ-UHFFFAOYSA-N
XLogP4.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Amino-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159824
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1,1-trifluoropropan-2-imine
CID 58223545
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]aniline
CID 58223548
N-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]phenyl}-2,2,2-trifluoroethanimidoyl chloride
CID 58223560
O-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylanilino]hydroxylamine
CID 58533503
5-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-methylphenylhydrazine
CID 58533509
3-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]phenylhydrazine
CID 58533510
5-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-chlorophenylhydrazine
CID 58533517
5-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-ethylphenylhydrazine
CID 58533522
5-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-fluorophenylhydrazine
CID 58533526
3-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)nitrobenzene
CID 59355610
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylaniline
CID 59355618

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline (CID 91153610) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline is Nc1cccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
The InChIKey is PNSMEHJCPLLTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c17-11-5-10(6-12(18)7-11)15(16(19,20)21)8-14(23-24-15)9-2-1-3-13(22)4-9/h1-8,23H,22H2.
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline has a molecular weight of 375.18 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]aniline is sourced from PubChem (CID 91153610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).