acetonitrile;1,2,4,5-tetrafluorobenzene

C8H5F4N — CID 155234627

IUPACacetonitrile;1,2,4,5-tetrafluorobenzene
SMILESCC#N.Fc1cc(F)c(F)cc1F
InChIInChI=1S/C6H2F4.C2H3N/c7-3-1-4(8)6(10)2-5(3)9;1-2-3/h1-2H;1H3
InChIKeyRLJJUDCCZMYWRV-UHFFFAOYSA-N
MW191.13 g/mol
LogP2.77
Rot. Bonds

About acetonitrile;1,2,4,5-tetrafluorobenzene

acetonitrile;1,2,4,5-tetrafluorobenzene (PubChem CID 155234627) has the molecular formula C8H5F4N and a molecular weight of 191.13 g/mol. Its IUPAC name is acetonitrile;1,2,4,5-tetrafluorobenzene.

Molecular Properties

Compound Nameacetonitrile;1,2,4,5-tetrafluorobenzene
PubChem CID155234627
Molecular FormulaC8H5F4N
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Nameacetonitrile;1,2,4,5-tetrafluorobenzene
SMILESCC#N.Fc1cc(F)c(F)cc1F
InChIInChI=1S/C6H2F4.C2H3N/c7-3-1-4(8)6(10)2-5(3)9;1-2-3/h1-2H;1H3
InChIKeyRLJJUDCCZMYWRV-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetonitrile;1,2,4,5-tetrafluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;1,3-difluoro-5-methylbenzene
CID 142843655
1,2,4,5-tetrafluorobenzene;zinc
CID 174910497
acetonitrile;2-fluorophenol
CID 174966962
acetonitrile;triacontahydrate
CID 141398921
acetonitrile;fluorobenzene
CID 161293725
1,2,4-trifluoro-5-(2,4,5-trifluorophenyl)benzene
CID 58769561
2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile
CID 142700783
acetonitrile;molecular nitrogen
CID 142623537
tris(acetonitrile);chromium
CID 160909173
acetonitrile;hydron
CID 22154984
acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 22320800
4-(2,4,5-trifluorophenyl)but-3-enenitrile
CID 170799476

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,2,4,5-tetrafluorobenzene?
The IUPAC name of acetonitrile;1,2,4,5-tetrafluorobenzene (CID 155234627) is acetonitrile;1,2,4,5-tetrafluorobenzene.
What is the SMILES notation for acetonitrile;1,2,4,5-tetrafluorobenzene?
The canonical SMILES for acetonitrile;1,2,4,5-tetrafluorobenzene is CC#N.Fc1cc(F)c(F)cc1F.
What is the InChIKey of acetonitrile;1,2,4,5-tetrafluorobenzene?
The InChIKey is RLJJUDCCZMYWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4.C2H3N/c7-3-1-4(8)6(10)2-5(3)9;1-2-3/h1-2H;1H3.
What are the key properties of acetonitrile;1,2,4,5-tetrafluorobenzene?
acetonitrile;1,2,4,5-tetrafluorobenzene has a molecular weight of 191.13 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,2,4,5-tetrafluorobenzene is sourced from PubChem (CID 155234627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).