2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline

C17H20FN3 — CID 115549903

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline
SMILESCc1cccc(N)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3/c1-13-3-2-4-16(19)17(13)21-11-9-20(10-12-21)15-7-5-14(18)6-8-15/h2-8H,9-12,19H2,1H3
InChIKeyWWLVLPPQLXKIHR-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.04
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline

2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline (PubChem CID 115549903) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline
PubChem CID115549903
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline
SMILESCc1cccc(N)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3/c1-13-3-2-4-16(19)17(13)21-11-9-20(10-12-21)15-7-5-14(18)6-8-15/h2-8H,9-12,19H2,1H3
InChIKeyWWLVLPPQLXKIHR-UHFFFAOYSA-N
XLogP3.04
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.04
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

3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
1-[1-(2-amino-6-methylphenyl)piperidin-4-yl]ethanol
CID 106835317
2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylaniline
CID 129451972
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]aniline
CID 13217691
7-(2-amino-6-methylphenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 115550683
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline
CID 115550711
3-fluoro-5-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 60875546
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 56724718
3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115550495
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline (CID 115549903) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline is Cc1cccc(N)c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline?
The InChIKey is WWLVLPPQLXKIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-13-3-2-4-16(19)17(13)21-11-9-20(10-12-21)15-7-5-14(18)6-8-15/h2-8H,9-12,19H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline?
2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline has a molecular weight of 285.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline is sourced from PubChem (CID 115549903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).