3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline

C11H15F2N3O — CID 88756943

IUPAC3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline
SMILESCOc1c(N)cc(F)c(N2CCNCC2)c1F
InChIInChI=1S/C11H15F2N3O/c1-17-11-8(14)6-7(12)10(9(11)13)16-4-2-15-3-5-16/h6,15H,2-5,14H2,1H3
InChIKeyBTJJINUCVNNFKB-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.97
Rot. Bonds2

About 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline

3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline (PubChem CID 88756943) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline.

Molecular Properties

Compound Name3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline
PubChem CID88756943
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline
SMILESCOc1c(N)cc(F)c(N2CCNCC2)c1F
InChIInChI=1S/C11H15F2N3O/c1-17-11-8(14)6-7(12)10(9(11)13)16-4-2-15-3-5-16/h6,15H,2-5,14H2,1H3
InChIKeyBTJJINUCVNNFKB-UHFFFAOYSA-N
XLogP0.97
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline?
The IUPAC name of 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline (CID 88756943) is 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline.
What is the SMILES notation for 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline?
The canonical SMILES for 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline is COc1c(N)cc(F)c(N2CCNCC2)c1F.
What is the InChIKey of 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline?
The InChIKey is BTJJINUCVNNFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c1-17-11-8(14)6-7(12)10(9(11)13)16-4-2-15-3-5-16/h6,15H,2-5,14H2,1H3.
What are the key properties of 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline?
3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline has a molecular weight of 243.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-methoxy-4-piperazin-1-ylaniline is sourced from PubChem (CID 88756943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).