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

C17H13Cl2F3N2O — CID 91073617

IUPAC3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline
SMILESCc1cc(N)cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c1
InChIInChI=1S/C17H13Cl2F3N2O/c1-9-2-10(4-14(23)3-9)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-8,24H,23H2,1H3
InChIKeyMMIVZAPZEWFAES-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.22
Rot. Bonds2

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

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline (PubChem CID 91073617) has the molecular formula C17H13Cl2F3N2O and a molecular weight of 389.20 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline
PubChem CID91073617
Molecular FormulaC17H13Cl2F3N2O
Molecular Weight389.20 g/mol
Exact Mass388.04
IUPAC Name3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline
SMILESCc1cc(N)cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)c1
InChIInChI=1S/C17H13Cl2F3N2O/c1-9-2-10(4-14(23)3-9)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-8,24H,23H2,1H3
InChIKeyMMIVZAPZEWFAES-UHFFFAOYSA-N
XLogP5.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.22
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

5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940837
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 123861772
3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 123556138
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 123503269
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-one
CID 91453524
5-(3,5-dichlorophenyl)-3-(4-imidazol-1-ylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90721070
propyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91006998
2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91474632

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline (CID 91073617) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline is Cc1cc(N)cc(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]-5-methylaniline?
The InChIKey is MMIVZAPZEWFAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O/c1-9-2-10(4-14(23)3-9)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-8,24H,23H2,1H3.
What are the key properties of 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline?
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline has a molecular weight of 389.20 g/mol, XLogP of 5.22, 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]-5-methylaniline is sourced from PubChem (CID 91073617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).