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

C15H19FN2O3 — CID 58807426

IUPACN-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride
SMILESO=C(F)NCCc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C15H19FN2O3/c16-15(19)17-6-5-11-1-3-12(4-2-11)18(7-13-9-20-13)8-14-10-21-14/h1-4,13-14H,5-10H2,(H,17,19)
InChIKeyQZWXUYBXNPQKQN-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.51
Rot. Bonds8

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

N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride (PubChem CID 58807426) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride
PubChem CID58807426
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC NameN-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride
SMILESO=C(F)NCCc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C15H19FN2O3/c16-15(19)17-6-5-11-1-3-12(4-2-11)18(7-13-9-20-13)8-14-10-21-14/h1-4,13-14H,5-10H2,(H,17,19)
InChIKeyQZWXUYBXNPQKQN-UHFFFAOYSA-N
XLogP1.51
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.51
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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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]carbamoyl fluoride?
The IUPAC name of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride (CID 58807426) is N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride.
What is the SMILES notation for N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride?
The canonical SMILES for N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride is O=C(F)NCCc1ccc(N(CC2CO2)CC2CO2)cc1.
What is the InChIKey of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride?
The InChIKey is QZWXUYBXNPQKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-15(19)17-6-5-11-1-3-12(4-2-11)18(7-13-9-20-13)8-14-10-21-14/h1-4,13-14H,5-10H2,(H,17,19).
What are the key properties of N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride?
N-[2-[4-[bis(oxiran-2-ylmethyl)amino]phenyl]ethyl]carbamoyl fluoride has a molecular weight of 294.33 g/mol, XLogP of 1.51, 8 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]carbamoyl fluoride is sourced from PubChem (CID 58807426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).