4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene

C21H15ClF6OS — CID 151001413

IUPAC4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene
SMILESCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)c(F)c1F
InChIInChI=1S/C21H15ClF6OS/c1-2-3-12-8-16(23)19(18(25)17(12)24)29-9-14-15(10-30-20(14)21(26,27)28)11-4-6-13(22)7-5-11/h4-8,10H,2-3,9H2,1H3
InChIKeyLUEGZGJNAYEVAR-UHFFFAOYSA-N
MW464.86 g/mol
LogP8.04
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene

4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene (PubChem CID 151001413) has the molecular formula C21H15ClF6OS and a molecular weight of 464.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene
PubChem CID151001413
Molecular FormulaC21H15ClF6OS
Molecular Weight464.86 g/mol
Exact Mass464.04
IUPAC Name4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene
SMILESCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)c(F)c1F
InChIInChI=1S/C21H15ClF6OS/c1-2-3-12-8-16(23)19(18(25)17(12)24)29-9-14-15(10-30-20(14)21(26,27)28)11-4-6-13(22)7-5-11/h4-8,10H,2-3,9H2,1H3
InChIKeyLUEGZGJNAYEVAR-UHFFFAOYSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.86
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene?
The IUPAC name of 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene (CID 151001413) is 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene?
The canonical SMILES for 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene is CCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)csc2C(F)(F)F)c(F)c1F.
What is the InChIKey of 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene?
The InChIKey is LUEGZGJNAYEVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6OS/c1-2-3-12-8-16(23)19(18(25)17(12)24)29-9-14-15(10-30-20(14)21(26,27)28)11-4-6-13(22)7-5-11/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene?
4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene has a molecular weight of 464.86 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(trifluoromethyl)-3-[(2,3,6-trifluoro-4-propylphenoxy)methyl]thiophene is sourced from PubChem (CID 151001413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).