2-(2,3,4,5,6-pentafluoroanilino)acetonitrile

C8H3F5N2 — CID 115564372

IUPAC2-(2,3,4,5,6-pentafluoroanilino)acetonitrile
SMILESN#CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5N2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h15H,2H2
InChIKeyXIXSOWNSPSZLOT-UHFFFAOYSA-N
MW222.12 g/mol
LogP2.32
Rot. Bonds2

About 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile

2-(2,3,4,5,6-pentafluoroanilino)acetonitrile (PubChem CID 115564372) has the molecular formula C8H3F5N2 and a molecular weight of 222.12 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluoroanilino)acetonitrile
PubChem CID115564372
Molecular FormulaC8H3F5N2
Molecular Weight222.12 g/mol
Exact Mass222.02
IUPAC Name2-(2,3,4,5,6-pentafluoroanilino)acetonitrile
SMILESN#CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5N2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h15H,2H2
InChIKeyXIXSOWNSPSZLOT-UHFFFAOYSA-N
XLogP2.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzenamine, 2,3,4,5,6-pentafluoro-N-methyl-
CID 136940
1-(Pentafluorophenyl)piperazine hydrochloride
CID 16196026
((4-Fluorophenyl)amino)acetonitrile
CID 3018660
1-(2,3,4,5,6-Pentafluorophenyl)piperazine
CID 2561708
Hexafluoro-isopropylaniline
CID 87427327
1-(2,3,4,5,6-Pentafluorophenyl)aziridine
CID 21821963
N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine
CID 15493264
N'-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine
CID 23234793
N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine
CID 4654763
4-N-cyclohexyl-2,3,5,6-tetrafluorobenzene-1,4-diamine
CID 10635188
N-ethyl-2,3,4,5,6-pentafluoroaniline
CID 10889182
2,3,4,5,6-pentafluoro-N,N-dipropylaniline
CID 13529899

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile?
The IUPAC name of 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile (CID 115564372) is 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile?
The canonical SMILES for 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile is N#CCNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile?
The InChIKey is XIXSOWNSPSZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h15H,2H2.
What are the key properties of 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile?
2-(2,3,4,5,6-pentafluoroanilino)acetonitrile has a molecular weight of 222.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluoroanilino)acetonitrile is sourced from PubChem (CID 115564372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).