2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide

C21H23ClF3NO2S — CID 154206317

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C
InChIInChI=1S/C21H23ClF3NO2S/c1-5-26(6-2)20(27)14(4)29-19-12-16(9-7-13(19)3)28-18-10-8-15(11-17(18)22)21(23,24)25/h7-12,14H,5-6H2,1-4H3
InChIKeyQQQBOKRATDUGHR-UHFFFAOYSA-N
MW445.93 g/mol
LogP6.81
Rot. Bonds7

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide (PubChem CID 154206317) has the molecular formula C21H23ClF3NO2S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide
PubChem CID154206317
Molecular FormulaC21H23ClF3NO2S
Molecular Weight445.93 g/mol
Exact Mass445.11
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C
InChIInChI=1S/C21H23ClF3NO2S/c1-5-26(6-2)20(27)14(4)29-19-12-16(9-7-13(19)3)28-18-10-8-15(11-17(18)22)21(23,24)25/h7-12,14H,5-6H2,1-4H3
InChIKeyQQQBOKRATDUGHR-UHFFFAOYSA-N
XLogP6.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 54116908
Ethyl 2-[5-(2-chloro-4-trifluoromethylphenoxy)-2-methylthiophenoxy]propionate
CID 131713482
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanethioate
CID 145801062
S-hexyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanethioate
CID 145801063
2-[5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoic acid
CID 145801065
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dimethylpropanamide
CID 145801066
Lithium;2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanoate
CID 145801067
S-methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanethioate
CID 145801068
S-ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylpropanethioate
CID 145801069
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N-propylpropanamide
CID 145801070
Methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanylheptanoate
CID 154132570
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide
CID 154153275

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide (CID 154206317) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide?
The InChIKey is QQQBOKRATDUGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO2S/c1-5-26(6-2)20(27)14(4)29-19-12-16(9-7-13(19)3)28-18-10-8-15(11-17(18)22)21(23,24)25/h7-12,14H,5-6H2,1-4H3.
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide has a molecular weight of 445.93 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-diethylpropanamide is sourced from PubChem (CID 154206317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).