1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine

C24H32F2N6O2 — CID 158619249

IUPAC1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
SMILESCN1CCN(C(=O)Nc2cccc(F)c2)CC1.CN1CCNCC1.O=C=Nc1cccc(F)c1
InChIInChI=1S/C12H16FN3O.C7H4FNO.C5H12N2/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11;8-6-2-1-3-7(4-6)9-5-10;1-7-4-2-6-3-5-7/h2-4,9H,5-8H2,1H3,(H,14,17);1-4H;6H,2-5H2,1H3
InChIKeyHXUBQIZCTRBHPI-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.92
Rot. Bonds2

About 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine

1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine (PubChem CID 158619249) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine.

Molecular Properties

Compound Name1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
PubChem CID158619249
Molecular FormulaC24H32F2N6O2
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
SMILESCN1CCN(C(=O)Nc2cccc(F)c2)CC1.CN1CCNCC1.O=C=Nc1cccc(F)c1
InChIInChI=1S/C12H16FN3O.C7H4FNO.C5H12N2/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11;8-6-2-1-3-7(4-6)9-5-10;1-7-4-2-6-3-5-7/h2-4,9H,5-8H2,1H3,(H,14,17);1-4H;6H,2-5H2,1H3
InChIKeyHXUBQIZCTRBHPI-UHFFFAOYSA-N
XLogP2.92
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
CID 159106714
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CID 161431081
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
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CID 63340900
N-(3-fluorophenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61131305
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
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N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(3-fluorophenyl)-4-(3-hydroxypropyl)piperazine-1-carboxamide;hydroiodide
CID 173123175
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 43133032

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
The IUPAC name of 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine (CID 158619249) is 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine.
What is the SMILES notation for 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
The canonical SMILES for 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine is CN1CCN(C(=O)Nc2cccc(F)c2)CC1.CN1CCNCC1.O=C=Nc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
The InChIKey is HXUBQIZCTRBHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O.C7H4FNO.C5H12N2/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11;8-6-2-1-3-7(4-6)9-5-10;1-7-4-2-6-3-5-7/h2-4,9H,5-8H2,1H3,(H,14,17);1-4H;6H,2-5H2,1H3.
What are the key properties of 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine?
1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine has a molecular weight of 474.56 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine is sourced from PubChem (CID 158619249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).