4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide

C20H16Cl2F3NOS — CID 118411266

IUPAC4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NOS/c1-11-5-12(3-4-17(11)18(27)26-2)13-9-19(28-10-13,20(23,24)25)14-6-15(21)8-16(22)7-14/h3-8,10H,9H2,1-2H3,(H,26,27)
InChIKeyROUULQQBSZHKEI-UHFFFAOYSA-N
MW446.32 g/mol
LogP6.60
Rot. Bonds3

About 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide

4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide (PubChem CID 118411266) has the molecular formula C20H16Cl2F3NOS and a molecular weight of 446.32 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide
PubChem CID118411266
Molecular FormulaC20H16Cl2F3NOS
Molecular Weight446.32 g/mol
Exact Mass445.03
IUPAC Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H16Cl2F3NOS/c1-11-5-12(3-4-17(11)18(27)26-2)13-9-19(28-10-13,20(23,24)25)14-6-15(21)8-16(22)7-14/h3-8,10H,9H2,1-2H3,(H,26,27)
InChIKeyROUULQQBSZHKEI-UHFFFAOYSA-N
XLogP6.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide (CID 118411266) is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide?
The InChIKey is ROUULQQBSZHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3NOS/c1-11-5-12(3-4-17(11)18(27)26-2)13-9-19(28-10-13,20(23,24)25)14-6-15(21)8-16(22)7-14/h3-8,10H,9H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide?
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide has a molecular weight of 446.32 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 118411266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).