1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine

C21H25F2N3O — CID 163851119

IUPAC1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine
SMILESFc1cc(F)cc(OCCN2CCC(NN3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C21H25F2N3O/c22-17-12-18(23)14-20(13-17)27-11-10-25-8-6-19(7-9-25)24-26-15-21(26)16-4-2-1-3-5-16/h1-5,12-14,19,21,24H,6-11,15H2/t21-,26?/m0/s1
InChIKeyOUKWCSCVIHZUAS-GVNKFJBHSA-N
MW373.45 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine

1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine (PubChem CID 163851119) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine
PubChem CID163851119
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine
SMILESFc1cc(F)cc(OCCN2CCC(NN3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C21H25F2N3O/c22-17-12-18(23)14-20(13-17)27-11-10-25-8-6-19(7-9-25)24-26-15-21(26)16-4-2-1-3-5-16/h1-5,12-14,19,21,24H,6-11,15H2/t21-,26?/m0/s1
InChIKeyOUKWCSCVIHZUAS-GVNKFJBHSA-N
XLogP3.37
TPSA27.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine?
The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine (CID 163851119) is 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine?
The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine is Fc1cc(F)cc(OCCN2CCC(NN3C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine?
The InChIKey is OUKWCSCVIHZUAS-GVNKFJBHSA-N. The full InChI is InChI=1S/C21H25F2N3O/c22-17-12-18(23)14-20(13-17)27-11-10-25-8-6-19(7-9-25)24-26-15-21(26)16-4-2-1-3-5-16/h1-5,12-14,19,21,24H,6-11,15H2/t21-,26?/m0/s1.
What are the key properties of 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine?
1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine has a molecular weight of 373.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenoxy)ethyl]-N-[(2R)-2-phenylaziridin-1-yl]piperidin-4-amine is sourced from PubChem (CID 163851119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).