1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine

C12H14FN3 — CID 20785284

IUPAC1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine
SMILES[C-]#[N+]Cc1ccc(F)c(N2CCNCC2)c1
InChIInChI=1S/C12H14FN3/c1-14-9-10-2-3-11(13)12(8-10)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2
InChIKeyWOLNDTRGEMSEEU-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.65
Rot. Bonds2

About 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine

1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine (PubChem CID 20785284) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine
PubChem CID20785284
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine
SMILES[C-]#[N+]Cc1ccc(F)c(N2CCNCC2)c1
InChIInChI=1S/C12H14FN3/c1-14-9-10-2-3-11(13)12(8-10)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2
InChIKeyWOLNDTRGEMSEEU-UHFFFAOYSA-N
XLogP1.65
TPSA19.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]-4-methylpiperazine
CID 84753167
1-[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]piperazine
CID 84753153
N-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]cyclopentanamine
CID 84753916
N-ethyl-N-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]butan-1-amine
CID 84753155
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
1-(2,3,4-trifluorophenyl)piperazine;hydrochloride
CID 90330803
1-[5-(fluoromethyl)-2-methoxyphenyl]piperazine
CID 140978412
1-(3,4-difluorophenyl)piperazine
CID 2783122
(4-methyl-3-piperazin-1-ylphenyl)methanol
CID 84779191
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 83642807

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine?
The IUPAC name of 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine (CID 20785284) is 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine.
What is the SMILES notation for 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine?
The canonical SMILES for 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine is [C-]#[N+]Cc1ccc(F)c(N2CCNCC2)c1.
What is the InChIKey of 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine?
The InChIKey is WOLNDTRGEMSEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-14-9-10-2-3-11(13)12(8-10)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2.
What are the key properties of 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine?
1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine has a molecular weight of 219.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(isocyanomethyl)phenyl]piperazine is sourced from PubChem (CID 20785284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).