3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine

C16H26F2N4O — CID 158877915

IUPAC3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine
SMILESC1CN(CCN2CCOCC2)CCN1.Nc1ccc(F)c(F)c1
InChIInChI=1S/C10H21N3O.C6H5F2N/c1-3-12(4-2-11-1)5-6-13-7-9-14-10-8-13;7-5-2-1-4(9)3-6(5)8/h11H,1-10H2;1-3H,9H2
InChIKeyJCQZMLIZBABOSO-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.77
Rot. Bonds3

About 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine

3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine (PubChem CID 158877915) has the molecular formula C16H26F2N4O and a molecular weight of 328.41 g/mol. Its IUPAC name is 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine.

Molecular Properties

Compound Name3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine
PubChem CID158877915
Molecular FormulaC16H26F2N4O
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine
SMILESC1CN(CCN2CCOCC2)CCN1.Nc1ccc(F)c(F)c1
InChIInChI=1S/C10H21N3O.C6H5F2N/c1-3-12(4-2-11-1)5-6-13-7-9-14-10-8-13;7-5-2-1-4(9)3-6(5)8/h11H,1-10H2;1-3H,9H2
InChIKeyJCQZMLIZBABOSO-UHFFFAOYSA-N
XLogP0.77
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine?
The IUPAC name of 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine (CID 158877915) is 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine.
What is the SMILES notation for 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine?
The canonical SMILES for 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine is C1CN(CCN2CCOCC2)CCN1.Nc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine?
The InChIKey is JCQZMLIZBABOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O.C6H5F2N/c1-3-12(4-2-11-1)5-6-13-7-9-14-10-8-13;7-5-2-1-4(9)3-6(5)8/h11H,1-10H2;1-3H,9H2.
What are the key properties of 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine?
3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine has a molecular weight of 328.41 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoroaniline;4-(2-piperazin-1-ylethyl)morpholine is sourced from PubChem (CID 158877915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).