N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide

C13H14F2N2O2 — CID 169211315

IUPACN-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide
SMILESO=C(NCC1CC(F)(F)C1)N1OC1c1ccccc1
InChIInChI=1S/C13H14F2N2O2/c14-13(15)6-9(7-13)8-16-12(18)17-11(19-17)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,18)
InChIKeyIUGYUTGQLVLJRA-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.69
Rot. Bonds3

About N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide

N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide (PubChem CID 169211315) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide
PubChem CID169211315
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC NameN-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide
SMILESO=C(NCC1CC(F)(F)C1)N1OC1c1ccccc1
InChIInChI=1S/C13H14F2N2O2/c14-13(15)6-9(7-13)8-16-12(18)17-11(19-17)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,18)
InChIKeyIUGYUTGQLVLJRA-UHFFFAOYSA-N
XLogP2.69
TPSA44.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide?
The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide (CID 169211315) is N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide.
What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide?
The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide is O=C(NCC1CC(F)(F)C1)N1OC1c1ccccc1.
What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide?
The InChIKey is IUGYUTGQLVLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-13(15)6-9(7-13)8-16-12(18)17-11(19-17)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,18).
What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide?
N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide has a molecular weight of 268.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclobutyl)methyl]-3-phenyloxaziridine-2-carboxamide is sourced from PubChem (CID 169211315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).