1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine

C13H14F3N3 — CID 168818883

IUPAC1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILES[C-]#[N+]c1cccc(CN2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c1-17-11-4-2-3-10(12(11)13(14,15)16)9-19-7-5-18-6-8-19/h2-4,18H,5-9H2
InChIKeyHDBIIRTUHHPUMY-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.66
Rot. Bonds2

About 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine

1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 168818883) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID168818883
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILES[C-]#[N+]c1cccc(CN2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c1-17-11-4-2-3-10(12(11)13(14,15)16)9-19-7-5-18-6-8-19/h2-4,18H,5-9H2
InChIKeyHDBIIRTUHHPUMY-UHFFFAOYSA-N
XLogP2.66
TPSA19.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.66
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

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CID 83744163
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CID 62415674
1-[[2-(2,2-difluoroethyl)phenyl]methyl]piperazine
CID 84701976
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 84710181
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]piperazine
CID 66842407
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
2-[2-(piperazin-1-ylmethyl)phenyl]acetohydrazide
CID 115465423
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096

Frequently Asked Questions

What is the IUPAC name of 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 168818883) is 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine is [C-]#[N+]c1cccc(CN2CCNCC2)c1C(F)(F)F.
What is the InChIKey of 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is HDBIIRTUHHPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-17-11-4-2-3-10(12(11)13(14,15)16)9-19-7-5-18-6-8-19/h2-4,18H,5-9H2.
What are the key properties of 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine?
1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 269.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-isocyano-2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 168818883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).