ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate

C25H22F6O3S — CID 89138604

About ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate

ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate (PubChem CID 89138604) has the molecular formula C25H22F6O3S and a molecular weight of 516.50 g/mol. Its IUPAC name is ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate
• PubChem CID: 89138604
• Molecular Formula: C25H22F6O3S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.12
• IUPAC Name: ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1ccc(C(CC(F)(F)F)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
• InChI: InChI=1S/C25H22F6O3S/c1-4-33-23(32)21-10-9-20(35-21)19(13-24(26,27)28)34-18-11-14(2)22(15(3)12-18)16-5-7-17(8-6-16)25(29,30)31/h5-12,19H,4,13H2,1-3H3
• InChIKey: WNYMLZPCKMDYJT-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate (CID 89138604) is ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(CC(F)(F)F)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1.

What is the InChIKey of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate?

The InChIKey is WNYMLZPCKMDYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6O3S/c1-4-33-23(32)21-10-9-20(35-21)19(13-24(26,27)28)34-18-11-14(2)22(15(3)12-18)16-5-7-17(8-6-16)25(29,30)31/h5-12,19H,4,13H2,1-3H3.

What are the key properties of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate?

ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate has a molecular weight of 516.50 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate is sourced from PubChem (CID 89138604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).