3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline

C11H15F2N3 — CID 153373622

IUPAC3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cccc(N)c2)CC1(F)F
InChIInChI=1S/C11H15F2N3/c1-15-5-6-16(8-11(15,12)13)10-4-2-3-9(14)7-10/h2-4,7H,5-6,8,14H2,1H3
InChIKeyGEYZHUJZXSVTCA-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.61
Rot. Bonds1

About 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline

3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline (PubChem CID 153373622) has the molecular formula C11H15F2N3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline
PubChem CID153373622
Molecular FormulaC11H15F2N3
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cccc(N)c2)CC1(F)F
InChIInChI=1S/C11H15F2N3/c1-15-5-6-16(8-11(15,12)13)10-4-2-3-9(14)7-10/h2-4,7H,5-6,8,14H2,1H3
InChIKeyGEYZHUJZXSVTCA-UHFFFAOYSA-N
XLogP1.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-3-methylpyrrolidin-1-yl)aniline
CID 115019869
3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 80694905
3-(4-fluoro-4-methylazepan-1-yl)aniline
CID 115033481
3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)aniline
CID 130865447
3-(2-azaspiro[3.5]nonan-2-yl)aniline
CID 79689315
3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline
CID 175775411
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
3-(3,6-dihydro-2H-pyridin-1-yl)aniline
CID 130964450
3-(1,4-diazepan-1-yl)aniline
CID 22478590
3-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505094
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-methylpiperazine
CID 163230338

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline?
The IUPAC name of 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline (CID 153373622) is 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline is CN1CCN(c2cccc(N)c2)CC1(F)F.
What is the InChIKey of 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline?
The InChIKey is GEYZHUJZXSVTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3/c1-15-5-6-16(8-11(15,12)13)10-4-2-3-9(14)7-10/h2-4,7H,5-6,8,14H2,1H3.
What are the key properties of 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline?
3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline has a molecular weight of 227.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 153373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).