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

C18H15Cl2F3N2O — CID 68516375

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CN
InChIInChI=1S/C18H15Cl2F3N2O/c1-10-4-11(2-3-12(10)9-24)16-8-17(26-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7H,8-9,24H2,1H3
InChIKeyZPVCLENCWPUROD-UHFFFAOYSA-N
MW403.23 g/mol
LogP5.34
Rot. Bonds3

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

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine (PubChem CID 68516375) has the molecular formula C18H15Cl2F3N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
PubChem CID68516375
Molecular FormulaC18H15Cl2F3N2O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CN
InChIInChI=1S/C18H15Cl2F3N2O/c1-10-4-11(2-3-12(10)9-24)16-8-17(26-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7H,8-9,24H2,1H3
InChIKeyZPVCLENCWPUROD-UHFFFAOYSA-N
XLogP5.34
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methylphenyl]methanamine?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine (CID 68516375) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CN.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine?
The InChIKey is ZPVCLENCWPUROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O/c1-10-4-11(2-3-12(10)9-24)16-8-17(26-25-16,18(21,22)23)13-5-14(19)7-15(20)6-13/h2-7H,8-9,24H2,1H3.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine has a molecular weight of 403.23 g/mol, XLogP of 5.34, 3 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-methylphenyl]methanamine is sourced from PubChem (CID 68516375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).