3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline

C14H22FN3 — CID 64770609

IUPAC3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
SMILESCC(C)N1CCN(Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C14H22FN3/c1-11(2)18-7-5-17(6-8-18)10-12-3-4-13(16)9-14(12)15/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyIMDHYHSUGRIJEX-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.93
Rot. Bonds3

About 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline

3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline (PubChem CID 64770609) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
PubChem CID64770609
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
SMILESCC(C)N1CCN(Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C14H22FN3/c1-11(2)18-7-5-17(6-8-18)10-12-3-4-13(16)9-14(12)15/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyIMDHYHSUGRIJEX-UHFFFAOYSA-N
XLogP1.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 113281289
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-amine
CID 63339468
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
1-[(2,3-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 170657560
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341957
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
4-[1-(4-ethylpiperazin-1-yl)ethyl]-3-fluoroaniline
CID 154967774
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 123976437
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline (CID 64770609) is 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline is CC(C)N1CCN(Cc2ccc(N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The InChIKey is IMDHYHSUGRIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-11(2)18-7-5-17(6-8-18)10-12-3-4-13(16)9-14(12)15/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline has a molecular weight of 251.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 64770609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).