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

C16H13Cl2F3N2OS — CID 66587222

IUPAC[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1CN
InChIInChI=1S/C16H13Cl2F3N2OS/c1-8-2-13(25-14(8)7-22)12-6-15(24-23-12,16(19,20)21)9-3-10(17)5-11(18)4-9/h2-5H,6-7,22H2,1H3
InChIKeyKPTYARPEEXLRSY-UHFFFAOYSA-N
MW409.26 g/mol
LogP5.40
Rot. Bonds3

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

[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine (PubChem CID 66587222) has the molecular formula C16H13Cl2F3N2OS and a molecular weight of 409.26 g/mol. Its IUPAC name is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine
PubChem CID66587222
Molecular FormulaC16H13Cl2F3N2OS
Molecular Weight409.26 g/mol
Exact Mass408.01
IUPAC Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1CN
InChIInChI=1S/C16H13Cl2F3N2OS/c1-8-2-13(25-14(8)7-22)12-6-15(24-23-12,16(19,20)21)9-3-10(17)5-11(18)4-9/h2-5H,6-7,22H2,1H3
InChIKeyKPTYARPEEXLRSY-UHFFFAOYSA-N
XLogP5.40
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine?
The IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine (CID 66587222) is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1CN.
What is the InChIKey of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine?
The InChIKey is KPTYARPEEXLRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2OS/c1-8-2-13(25-14(8)7-22)12-6-15(24-23-12,16(19,20)21)9-3-10(17)5-11(18)4-9/h2-5H,6-7,22H2,1H3.
What are the key properties of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine?
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine has a molecular weight of 409.26 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methanamine is sourced from PubChem (CID 66587222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).