5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline

C17H13Cl2F3N2O — CID 67082574

IUPAC5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline
SMILESCc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1N
InChIInChI=1S/C17H13Cl2F3N2O/c1-8-2-3-9(6-13(8)23)15-14(16(25-24-15)17(20,21)22)10-4-11(18)7-12(19)5-10/h2-7,14,16H,23H2,1H3
InChIKeyOSYVUDXVMPTWDA-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.33
Rot. Bonds2

About 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline

5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline (PubChem CID 67082574) has the molecular formula C17H13Cl2F3N2O and a molecular weight of 389.20 g/mol. Its IUPAC name is 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline
PubChem CID67082574
Molecular FormulaC17H13Cl2F3N2O
Molecular Weight389.20 g/mol
Exact Mass388.04
IUPAC Name5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline
SMILESCc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1N
InChIInChI=1S/C17H13Cl2F3N2O/c1-8-2-3-9(6-13(8)23)15-14(16(25-24-15)17(20,21)22)10-4-11(18)7-12(19)5-10/h2-7,14,16H,23H2,1H3
InChIKeyOSYVUDXVMPTWDA-UHFFFAOYSA-N
XLogP5.33
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.33
H-Bond Donors ≤ 51
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
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]aniline
CID 58223548
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-ethylphenylhydrazine
CID 58533522
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylaniline
CID 59355618
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylnitrobenzene
CID 59355619
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-ethylaniline
CID 59355628
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-ethylnitrobenzene
CID 59355632
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-fluoroaniline
CID 59355644
5-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-chloroaniline
CID 59355663
3-(5-(3,5-Dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)aniline
CID 59355681

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
The IUPAC name of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline (CID 67082574) is 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline.
What is the SMILES notation for 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
The canonical SMILES for 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline is Cc1ccc(C2=NOC(C(F)(F)F)C2c2cc(Cl)cc(Cl)c2)cc1N.
What is the InChIKey of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
The InChIKey is OSYVUDXVMPTWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O/c1-8-2-3-9(6-13(8)23)15-14(16(25-24-15)17(20,21)22)10-4-11(18)7-12(19)5-10/h2-7,14,16H,23H2,1H3.
What are the key properties of 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline?
5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline has a molecular weight of 389.20 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylaniline is sourced from PubChem (CID 67082574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).