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

C17H13Cl2F3N2O — CID 23159824

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C17H13Cl2F3N2O/c1-9-4-10(2-3-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8,23H2,1H3
InChIKeyBTJJGAWOGJAPDA-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.47
Rot. Bonds2

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline (PubChem CID 23159824) has the molecular formula C17H13Cl2F3N2O and a molecular weight of 389.20 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
PubChem CID23159824
Molecular FormulaC17H13Cl2F3N2O
Molecular Weight389.20 g/mol
Exact Mass388.04
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C17H13Cl2F3N2O/c1-9-4-10(2-3-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8,23H2,1H3
InChIKeyBTJJGAWOGJAPDA-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline (CID 23159824) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?
The InChIKey is BTJJGAWOGJAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O/c1-9-4-10(2-3-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8,23H2,1H3.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline has a molecular weight of 389.20 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline is sourced from PubChem (CID 23159824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).