tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate

C16H21ClF3NO4 — CID 67074007

IUPACtert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCO)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H21ClF3NO4/c1-15(2,3)25-14(23)6-7-21(8-9-22)11-4-5-13(12(17)10-11)24-16(18,19)20/h4-5,10,22H,6-9H2,1-3H3
InChIKeyJNKPTDUUCLUPDQ-UHFFFAOYSA-N
MW383.79 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate

tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate (PubChem CID 67074007) has the molecular formula C16H21ClF3NO4 and a molecular weight of 383.79 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
PubChem CID67074007
Molecular FormulaC16H21ClF3NO4
Molecular Weight383.79 g/mol
Exact Mass383.11
IUPAC Nametert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCO)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H21ClF3NO4/c1-15(2,3)25-14(23)6-7-21(8-9-22)11-4-5-13(12(17)10-11)24-16(18,19)20/h4-5,10,22H,6-9H2,1-3H3
InChIKeyJNKPTDUUCLUPDQ-UHFFFAOYSA-N
XLogP3.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate (CID 67074007) is tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate is CC(C)(C)OC(=O)CCN(CCO)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate?
The InChIKey is JNKPTDUUCLUPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3NO4/c1-15(2,3)25-14(23)6-7-21(8-9-22)11-4-5-13(12(17)10-11)24-16(18,19)20/h4-5,10,22H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate?
tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate has a molecular weight of 383.79 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate is sourced from PubChem (CID 67074007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).