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

C21H27ClF3NO3S — CID 70511179

IUPAC2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide
SMILESCCCCCCNC(=O)C(C)OC1(C)CC=C(Oc2ccc(C(F)(F)F)cc2Cl)S1
InChIInChI=1S/C21H27ClF3NO3S/c1-4-5-6-7-12-26-19(27)14(2)29-20(3)11-10-18(30-20)28-17-9-8-15(13-16(17)22)21(23,24)25/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,26,27)
InChIKeyMCCAISMKWYYXFU-UHFFFAOYSA-N
MW465.97 g/mol
LogP6.53
Rot. Bonds10

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

2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide (PubChem CID 70511179) has the molecular formula C21H27ClF3NO3S and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide.

Molecular Properties

Compound Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide
PubChem CID70511179
Molecular FormulaC21H27ClF3NO3S
Molecular Weight465.97 g/mol
Exact Mass465.14
IUPAC Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide
SMILESCCCCCCNC(=O)C(C)OC1(C)CC=C(Oc2ccc(C(F)(F)F)cc2Cl)S1
InChIInChI=1S/C21H27ClF3NO3S/c1-4-5-6-7-12-26-19(27)14(2)29-20(3)11-10-18(30-20)28-17-9-8-15(13-16(17)22)21(23,24)25/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,26,27)
InChIKeyMCCAISMKWYYXFU-UHFFFAOYSA-N
XLogP6.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 56.53
H-Bond Donors ≤ 51
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-hexylpropanamide?
The IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide (CID 70511179) is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide.
What is the SMILES notation for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide?
The canonical SMILES for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide is CCCCCCNC(=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-hexylpropanamide?
The InChIKey is MCCAISMKWYYXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3NO3S/c1-4-5-6-7-12-26-19(27)14(2)29-20(3)11-10-18(30-20)28-17-9-8-15(13-16(17)22)21(23,24)25/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide?
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methyl-3H-thiophen-2-yl]oxy]-N-hexylpropanamide has a molecular weight of 465.97 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 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-hexylpropanamide is sourced from PubChem (CID 70511179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).