2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile

C14H6F5N — CID 122231539

IUPAC2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H6F5N/c15-8-3-1-7(2-4-8)9(6-20)12-13(18)10(16)5-11(17)14(12)19/h1-5,9H
InChIKeyZZXYRQRDDWVILM-UHFFFAOYSA-N
MW283.20 g/mol
LogP4.04
Rot. Bonds2

About 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile

2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile (PubChem CID 122231539) has the molecular formula C14H6F5N and a molecular weight of 283.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile
PubChem CID122231539
Molecular FormulaC14H6F5N
Molecular Weight283.20 g/mol
Exact Mass283.04
IUPAC Name2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H6F5N/c15-8-3-1-7(2-4-8)9(6-20)12-13(18)10(16)5-11(17)14(12)19/h1-5,9H
InChIKeyZZXYRQRDDWVILM-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile (CID 122231539) is 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile?
The InChIKey is ZZXYRQRDDWVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5N/c15-8-3-1-7(2-4-8)9(6-20)12-13(18)10(16)5-11(17)14(12)19/h1-5,9H.
What are the key properties of 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile?
2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile has a molecular weight of 283.20 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(2,3,5,6-tetrafluorophenyl)acetonitrile is sourced from PubChem (CID 122231539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).