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

C14H22FN3 — CID 63603313

IUPAC3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2c(N)cccc2F)CC1(C)C
InChIInChI=1S/C14H22FN3/c1-14(2)10-18(8-7-17(14)3)9-11-12(15)5-4-6-13(11)16/h4-6H,7-10,16H2,1-3H3
InChIKeyPBVZKCGRXFZJOU-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.93
Rot. Bonds2

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

3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (PubChem CID 63603313) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
PubChem CID63603313
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2c(N)cccc2F)CC1(C)C
InChIInChI=1S/C14H22FN3/c1-14(2)10-18(8-7-17(14)3)9-11-12(15)5-4-6-13(11)16/h4-6H,7-10,16H2,1-3H3
InChIKeyPBVZKCGRXFZJOU-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (CID 63603313) is 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is CN1CCN(Cc2c(N)cccc2F)CC1(C)C.
What is the InChIKey of 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The InChIKey is PBVZKCGRXFZJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-14(2)10-18(8-7-17(14)3)9-11-12(15)5-4-6-13(11)16/h4-6H,7-10,16H2,1-3H3.
What are the key properties of 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
3-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 3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 63603313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).