3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate

C21H17F9NO4- — CID 154233325

IUPAC3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
SMILESO=C([O-])CC(CNCCC(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H18F9NO4/c22-19(23,24)7-8-31-12-18(11-17(32)33,13-3-1-5-15(9-13)34-20(25,26)27)14-4-2-6-16(10-14)35-21(28,29)30/h1-6,9-10,31H,7-8,11-12H2,(H,32,33)/p-1
InChIKeyOPJGXKZKGYFGOM-UHFFFAOYSA-M
MW518.35 g/mol
LogP4.45
Rot. Bonds10

About 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate

3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate (PubChem CID 154233325) has the molecular formula C21H17F9NO4- and a molecular weight of 518.35 g/mol. Its IUPAC name is 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate.

Molecular Properties

Compound Name3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
PubChem CID154233325
Molecular FormulaC21H17F9NO4-
Molecular Weight518.35 g/mol
Exact Mass518.10
IUPAC Name3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate
SMILESO=C([O-])CC(CNCCC(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H18F9NO4/c22-19(23,24)7-8-31-12-18(11-17(32)33,13-3-1-5-15(9-13)34-20(25,26)27)14-4-2-6-16(10-14)35-21(28,29)30/h1-6,9-10,31H,7-8,11-12H2,(H,32,33)/p-1
InChIKeyOPJGXKZKGYFGOM-UHFFFAOYSA-M
XLogP4.45
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
The IUPAC name of 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate (CID 154233325) is 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate.
What is the SMILES notation for 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
The canonical SMILES for 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate is O=C([O-])CC(CNCCC(F)(F)F)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
The InChIKey is OPJGXKZKGYFGOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18F9NO4/c22-19(23,24)7-8-31-12-18(11-17(32)33,13-3-1-5-15(9-13)34-20(25,26)27)14-4-2-6-16(10-14)35-21(28,29)30/h1-6,9-10,31H,7-8,11-12H2,(H,32,33)/p-1.
What are the key properties of 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate?
3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate has a molecular weight of 518.35 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[3-(trifluoromethoxy)phenyl]-4-(3,3,3-trifluoropropylamino)butanoate is sourced from PubChem (CID 154233325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).