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

C14H22FN3 — CID 103590404

IUPAC5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)C(C)(C)C2)c(N)cc1F
InChIInChI=1S/C14H22FN3/c1-10-7-13(12(16)8-11(10)15)18-6-5-17(4)14(2,3)9-18/h7-8H,5-6,9,16H2,1-4H3
InChIKeyPGNQCQHOOPMJHI-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.25
Rot. Bonds1

About 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline

5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline (PubChem CID 103590404) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline
PubChem CID103590404
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)C(C)(C)C2)c(N)cc1F
InChIInChI=1S/C14H22FN3/c1-10-7-13(12(16)8-11(10)15)18-6-5-17(4)14(2,3)9-18/h7-8H,5-6,9,16H2,1-4H3
InChIKeyPGNQCQHOOPMJHI-UHFFFAOYSA-N
XLogP2.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.25
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 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline (CID 103590404) is 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline is Cc1cc(N2CCN(C)C(C)(C)C2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline?
The InChIKey is PGNQCQHOOPMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-10-7-13(12(16)8-11(10)15)18-6-5-17(4)14(2,3)9-18/h7-8H,5-6,9,16H2,1-4H3.
What are the key properties of 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline?
5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline has a molecular weight of 251.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 103590404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).