2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide

C20H21ClF3NO2S — CID 150927056

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide
SMILESCCNC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC
InChIInChI=1S/C20H21ClF3NO2S/c1-4-13-6-8-15(11-18(13)28-12(3)19(26)25-5-2)27-17-9-7-14(10-16(17)21)20(22,23)24/h6-12H,4-5H2,1-3H3,(H,25,26)
InChIKeyLFFVSMUJSRNFOF-UHFFFAOYSA-N
MW431.91 g/mol
LogP6.33
Rot. Bonds7

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide (PubChem CID 150927056) has the molecular formula C20H21ClF3NO2S and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide
PubChem CID150927056
Molecular FormulaC20H21ClF3NO2S
Molecular Weight431.91 g/mol
Exact Mass431.09
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide
SMILESCCNC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC
InChIInChI=1S/C20H21ClF3NO2S/c1-4-13-6-8-15(11-18(13)28-12(3)19(26)25-5-2)27-17-9-7-14(10-16(17)21)20(22,23)24/h6-12H,4-5H2,1-3H3,(H,25,26)
InChIKeyLFFVSMUJSRNFOF-UHFFFAOYSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
CID 57020912
sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
CID 70539959
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
CID 13279410
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
CID 20554021
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide (CID 150927056) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide is CCNC(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1CC.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide?
The InChIKey is LFFVSMUJSRNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO2S/c1-4-13-6-8-15(11-18(13)28-12(3)19(26)25-5-2)27-17-9-7-14(10-16(17)21)20(22,23)24/h6-12H,4-5H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide has a molecular weight of 431.91 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 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-ethylphenyl]sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 150927056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).