3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline

C13H19F2N3 — CID 55217146

IUPAC3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCN1CCN(c2c(F)cc(N)cc2F)CC1(C)C
InChIInChI=1S/C13H19F2N3/c1-13(2)8-18(5-4-17(13)3)12-10(14)6-9(16)7-11(12)15/h6-7H,4-5,8,16H2,1-3H3
InChIKeyFQRGPDBZVXZQJM-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.08
Rot. Bonds1

About 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline

3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline (PubChem CID 55217146) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
PubChem CID55217146
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCN1CCN(c2c(F)cc(N)cc2F)CC1(C)C
InChIInChI=1S/C13H19F2N3/c1-13(2)8-18(5-4-17(13)3)12-10(14)6-9(16)7-11(12)15/h6-7H,4-5,8,16H2,1-3H3
InChIKeyFQRGPDBZVXZQJM-UHFFFAOYSA-N
XLogP2.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The IUPAC name of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline (CID 55217146) is 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The canonical SMILES for 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline is CN1CCN(c2c(F)cc(N)cc2F)CC1(C)C.
What is the InChIKey of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The InChIKey is FQRGPDBZVXZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-13(2)8-18(5-4-17(13)3)12-10(14)6-9(16)7-11(12)15/h6-7H,4-5,8,16H2,1-3H3.
What are the key properties of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline has a molecular weight of 255.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 55217146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).