N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide

C16H21FN2O3 — CID 58898352

IUPACN-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide
SMILESO=C(CF)NCCc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C16H21FN2O3/c17-7-16(20)18-6-5-12-1-3-13(4-2-12)19(8-14-10-21-14)9-15-11-22-15/h1-4,14-15H,5-11H2,(H,18,20)
InChIKeyLSCZARICUXEYPO-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.92
Rot. Bonds9

About N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide

N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide (PubChem CID 58898352) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide
PubChem CID58898352
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC NameN-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide
SMILESO=C(CF)NCCc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C16H21FN2O3/c17-7-16(20)18-6-5-12-1-3-13(4-2-12)19(8-14-10-21-14)9-15-11-22-15/h1-4,14-15H,5-11H2,(H,18,20)
InChIKeyLSCZARICUXEYPO-UHFFFAOYSA-N
XLogP0.92
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide?
The IUPAC name of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide (CID 58898352) is N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide.
What is the SMILES notation for N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide?
The canonical SMILES for N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide is O=C(CF)NCCc1ccc(N(CC2CO2)CC2CO2)cc1.
What is the InChIKey of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide?
The InChIKey is LSCZARICUXEYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-7-16(20)18-6-5-12-1-3-13(4-2-12)19(8-14-10-21-14)9-15-11-22-15/h1-4,14-15H,5-11H2,(H,18,20).
What are the key properties of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide?
N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide has a molecular weight of 308.35 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]-2-fluoroacetamide is sourced from PubChem (CID 58898352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).