tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate

C18H26ClF3N2O2 — CID 67074165

IUPACtert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate
SMILESC[C@H](CNCCCC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H26ClF3N2O2/c1-12(11-23-9-5-6-16(25)26-17(2,3)4)24-13-7-8-14(15(19)10-13)18(20,21)22/h7-8,10,12,23-24H,5-6,9,11H2,1-4H3/t12-/m1/s1
InChIKeyYPOJUILEIWHAFP-GFCCVEGCSA-N
MW394.87 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate

tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate (PubChem CID 67074165) has the molecular formula C18H26ClF3N2O2 and a molecular weight of 394.87 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate
PubChem CID67074165
Molecular FormulaC18H26ClF3N2O2
Molecular Weight394.87 g/mol
Exact Mass394.16
IUPAC Nametert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate
SMILESC[C@H](CNCCCC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H26ClF3N2O2/c1-12(11-23-9-5-6-16(25)26-17(2,3)4)24-13-7-8-14(15(19)10-13)18(20,21)22/h7-8,10,12,23-24H,5-6,9,11H2,1-4H3/t12-/m1/s1
InChIKeyYPOJUILEIWHAFP-GFCCVEGCSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.87
H-Bond Donors ≤ 52
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 tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate (CID 67074165) is tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate is C[C@H](CNCCCC(=O)OC(C)(C)C)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate?
The InChIKey is YPOJUILEIWHAFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26ClF3N2O2/c1-12(11-23-9-5-6-16(25)26-17(2,3)4)24-13-7-8-14(15(19)10-13)18(20,21)22/h7-8,10,12,23-24H,5-6,9,11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate?
tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate has a molecular weight of 394.87 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-2-[3-chloro-4-(trifluoromethyl)anilino]propyl]amino]butanoate is sourced from PubChem (CID 67074165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).