2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline

C12H18FN3 — CID 84789213

IUPAC2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(F)c(N)c2)CC1
InChIInChI=1S/C12H18FN3/c1-15-4-6-16(7-5-15)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9,14H2,1H3
InChIKeyLDFKWVRRKBHPHD-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.16
Rot. Bonds2

About 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline

2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 84789213) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID84789213
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(F)c(N)c2)CC1
InChIInChI=1S/C12H18FN3/c1-15-4-6-16(7-5-15)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9,14H2,1H3
InChIKeyLDFKWVRRKBHPHD-UHFFFAOYSA-N
XLogP1.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline (CID 84789213) is 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline is CN1CCN(Cc2ccc(F)c(N)c2)CC1.
What is the InChIKey of 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is LDFKWVRRKBHPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-15-4-6-16(7-5-15)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9,14H2,1H3.
What are the key properties of 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline?
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 223.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 84789213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).