2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide

C27H39ClF3NO3S — CID 70511218

IUPAC2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide
SMILESCCCCCCN(CCCCCC)C(=O)C(C)OC1(C)CC=C(Oc2ccc(C(F)(F)F)cc2Cl)S1
InChIInChI=1S/C27H39ClF3NO3S/c1-5-7-9-11-17-32(18-12-10-8-6-2)25(33)20(3)35-26(4)16-15-24(36-26)34-23-14-13-21(19-22(23)28)27(29,30)31/h13-15,19-20H,5-12,16-18H2,1-4H3
InChIKeyMAUHMJVUOOYDJS-UHFFFAOYSA-N
MW550.13 g/mol
LogP8.83
Rot. Bonds15

About 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide

2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide (PubChem CID 70511218) has the molecular formula C27H39ClF3NO3S and a molecular weight of 550.13 g/mol. Its IUPAC name is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide.

Molecular Properties

Compound Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide
PubChem CID70511218
Molecular FormulaC27H39ClF3NO3S
Molecular Weight550.13 g/mol
Exact Mass549.23
IUPAC Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide
SMILESCCCCCCN(CCCCCC)C(=O)C(C)OC1(C)CC=C(Oc2ccc(C(F)(F)F)cc2Cl)S1
InChIInChI=1S/C27H39ClF3NO3S/c1-5-7-9-11-17-32(18-12-10-8-6-2)25(33)20(3)35-26(4)16-15-24(36-26)34-23-14-13-21(19-22(23)28)27(29,30)31/h13-15,19-20H,5-12,16-18H2,1-4H3
InChIKeyMAUHMJVUOOYDJS-UHFFFAOYSA-N
XLogP8.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.13
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide?
The IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide (CID 70511218) is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide.
What is the SMILES notation for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide?
The canonical SMILES for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide is CCCCCCN(CCCCCC)C(=O)C(C)OC1(C)CC=C(Oc2ccc(C(F)(F)F)cc2Cl)S1.
What is the InChIKey of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide?
The InChIKey is MAUHMJVUOOYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClF3NO3S/c1-5-7-9-11-17-32(18-12-10-8-6-2)25(33)20(3)35-26(4)16-15-24(36-26)34-23-14-13-21(19-22(23)28)27(29,30)31/h13-15,19-20H,5-12,16-18H2,1-4H3.
What are the key properties of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide?
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide has a molecular weight of 550.13 g/mol, XLogP of 8.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N,N-dihexylpropanamide is sourced from PubChem (CID 70511218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).