4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline

C14H22FN3 — CID 55216753

IUPAC4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2cc(F)ccc2N)CC1(C)C
InChIInChI=1S/C14H22FN3/c1-14(2)10-18(7-6-17(14)3)9-11-8-12(15)4-5-13(11)16/h4-5,8H,6-7,9-10,16H2,1-3H3
InChIKeyWPYOPVQKXGBCPQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.93
Rot. Bonds2

About 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline

4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (PubChem CID 55216753) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
PubChem CID55216753
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2cc(F)ccc2N)CC1(C)C
InChIInChI=1S/C14H22FN3/c1-14(2)10-18(7-6-17(14)3)9-11-8-12(15)4-5-13(11)16/h4-5,8H,6-7,9-10,16H2,1-3H3
InChIKeyWPYOPVQKXGBCPQ-UHFFFAOYSA-N
XLogP1.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 115414146
3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63603313
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-4-fluoroaniline
CID 63156387
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
[4-methoxy-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63610193
1-[4-fluoro-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 107455028
[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63604707
1-(5-fluoro-2-hydroxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634102
2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 103947549
1-[1-[(2-amino-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 106835532

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (CID 55216753) is 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is CN1CCN(Cc2cc(F)ccc2N)CC1(C)C.
What is the InChIKey of 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The InChIKey is WPYOPVQKXGBCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-14(2)10-18(7-6-17(14)3)9-11-8-12(15)4-5-13(11)16/h4-5,8H,6-7,9-10,16H2,1-3H3.
What are the key properties of 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline has a molecular weight of 251.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 55216753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).