[4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

C13H23F2N3O2 — CID 120940291

IUPAC[4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESNCC1(C(=O)N2CCN(CC(F)F)CC2)CCOCC1
InChIInChI=1S/C13H23F2N3O2/c14-11(15)9-17-3-5-18(6-4-17)12(19)13(10-16)1-7-20-8-2-13/h11H,1-10,16H2
InChIKeyOFYQSUHRXRTOFZ-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.15
Rot. Bonds4

About [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

[4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (PubChem CID 120940291) has the molecular formula C13H23F2N3O2 and a molecular weight of 291.34 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
PubChem CID120940291
Molecular FormulaC13H23F2N3O2
Molecular Weight291.34 g/mol
Exact Mass291.18
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESNCC1(C(=O)N2CCN(CC(F)F)CC2)CCOCC1
InChIInChI=1S/C13H23F2N3O2/c14-11(15)9-17-3-5-18(6-4-17)12(19)13(10-16)1-7-20-8-2-13/h11H,1-10,16H2
InChIKeyOFYQSUHRXRTOFZ-UHFFFAOYSA-N
XLogP0.15
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (CID 120940291) is [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is NCC1(C(=O)N2CCN(CC(F)F)CC2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The InChIKey is OFYQSUHRXRTOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O2/c14-11(15)9-17-3-5-18(6-4-17)12(19)13(10-16)1-7-20-8-2-13/h11H,1-10,16H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
[4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone has a molecular weight of 291.34 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120940291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).