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

C17H20FN3 — CID 63330878

IUPAC3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline
SMILESNc1cccc(F)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H20FN3/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13,19H2
InChIKeyOABDTHWCUSCSDH-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.73
Rot. Bonds3

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

3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline (PubChem CID 63330878) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline
PubChem CID63330878
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline
SMILESNc1cccc(F)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H20FN3/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13,19H2
InChIKeyOABDTHWCUSCSDH-UHFFFAOYSA-N
XLogP2.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.73
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-fluoro-2-[(3-phenylpyrrolidin-1-yl)methyl]aniline
CID 63330761
3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63603313
3-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 63971877
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline
CID 63330680
2-[(2-ethylmorpholin-4-yl)methyl]-3-fluoroaniline
CID 63330879
1-[(2-amino-6-fluorophenyl)methyl]piperidin-3-ol
CID 63331097
2-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]ethanamine
CID 95506080
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 782911
1-[(2-amino-6-fluorophenyl)methyl]pyrrolidin-2-one
CID 63330941
1-[(2-fluorophenyl)methyl]-4-(4-pyrrol-1-ylphenyl)piperazine
CID 91674824
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-4-phenylpiperazine
CID 3050207

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline (CID 63330878) is 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline is Nc1cccc(F)c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline?
The InChIKey is OABDTHWCUSCSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13,19H2.
What are the key properties of 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline?
3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline has a molecular weight of 285.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 63330878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).