2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate

C21H26FNO3 — CID 175084300

IUPAC2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate
SMILESCC(=O)OCCOC(C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26FNO3/c1-16(25-13-14-26-17(2)24)20(22)15-23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,20-21,23H,13-15H2,1-2H3
InChIKeyCMCKYHCIQZTPML-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.67
Rot. Bonds10

About 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate

2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate (PubChem CID 175084300) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate
PubChem CID175084300
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate
SMILESCC(=O)OCCOC(C)C(F)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26FNO3/c1-16(25-13-14-26-17(2)24)20(22)15-23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,20-21,23H,13-15H2,1-2H3
InChIKeyCMCKYHCIQZTPML-UHFFFAOYSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate?
The IUPAC name of 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate (CID 175084300) is 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate.
What is the SMILES notation for 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate?
The canonical SMILES for 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate is CC(=O)OCCOC(C)C(F)CNC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate?
The InChIKey is CMCKYHCIQZTPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-16(25-13-14-26-17(2)24)20(22)15-23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,20-21,23H,13-15H2,1-2H3.
What are the key properties of 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate?
2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate has a molecular weight of 359.44 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate is sourced from PubChem (CID 175084300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).