tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate

C17H21ClF3NO4 — CID 67074349

IUPACtert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H21ClF3NO4/c1-16(2,3)26-14(23)7-8-22(10-15(24)25-4)11-5-6-12(13(18)9-11)17(19,20)21/h5-6,9H,7-8,10H2,1-4H3
InChIKeyCFJZOWUWDJFCQY-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate

tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate (PubChem CID 67074349) has the molecular formula C17H21ClF3NO4 and a molecular weight of 395.81 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate
PubChem CID67074349
Molecular FormulaC17H21ClF3NO4
Molecular Weight395.81 g/mol
Exact Mass395.11
IUPAC Nametert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H21ClF3NO4/c1-16(2,3)26-14(23)7-8-22(10-15(24)25-4)11-5-6-12(13(18)9-11)17(19,20)21/h5-6,9H,7-8,10H2,1-4H3
InChIKeyCFJZOWUWDJFCQY-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate (CID 67074349) is tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate is COC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is CFJZOWUWDJFCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO4/c1-16(2,3)26-14(23)7-8-22(10-15(24)25-4)11-5-6-12(13(18)9-11)17(19,20)21/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate?
tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 395.81 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 67074349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).