1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine

C13H16FN3O — CID 169355749

IUPAC1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
SMILESCCN1CCN(c2ccc(N=C=O)c(F)c2)CC1
InChIInChI=1S/C13H16FN3O/c1-2-16-5-7-17(8-6-16)11-3-4-13(15-10-18)12(14)9-11/h3-4,9H,2,5-8H2,1H3
InChIKeyAESSUTMJSUGICR-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.93
Rot. Bonds3

About 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine

1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine (PubChem CID 169355749) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine.

Molecular Properties

Compound Name1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
PubChem CID169355749
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
SMILESCCN1CCN(c2ccc(N=C=O)c(F)c2)CC1
InChIInChI=1S/C13H16FN3O/c1-2-16-5-7-17(8-6-16)11-3-4-13(15-10-18)12(14)9-11/h3-4,9H,2,5-8H2,1H3
InChIKeyAESSUTMJSUGICR-UHFFFAOYSA-N
XLogP1.93
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-isocyanato-3-methylphenyl)pyrrolidine
CID 169353213
1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine
CID 169355499
[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanamine
CID 62135177
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
CID 163265369
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
2-chloro-4-(4-ethylpiperazin-1-yl)phenol
CID 71406560
4-(4-ethylpiperazin-1-yl)-2-fluoro-6-methoxyaniline
CID 141305241
[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanol
CID 62134517
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
CID 176909787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine?
The IUPAC name of 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine (CID 169355749) is 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine.
What is the SMILES notation for 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine?
The canonical SMILES for 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine is CCN1CCN(c2ccc(N=C=O)c(F)c2)CC1.
What is the InChIKey of 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine?
The InChIKey is AESSUTMJSUGICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-16-5-7-17(8-6-16)11-3-4-13(15-10-18)12(14)9-11/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine?
1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine has a molecular weight of 249.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine is sourced from PubChem (CID 169355749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).