2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile

C12H9F4N — CID 177481708

IUPAC2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile
SMILESC=CCC(F)(c1ccccc1C#N)C(F)(F)F
InChIInChI=1S/C12H9F4N/c1-2-7-11(13,12(14,15)16)10-6-4-3-5-9(10)8-17/h2-6H,1,7H2
InChIKeyMMBOKUIOPIEFLJ-UHFFFAOYSA-N
MW243.20 g/mol
LogP3.86
Rot. Bonds3

About 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile

2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile (PubChem CID 177481708) has the molecular formula C12H9F4N and a molecular weight of 243.20 g/mol. Its IUPAC name is 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile
PubChem CID177481708
Molecular FormulaC12H9F4N
Molecular Weight243.20 g/mol
Exact Mass243.07
IUPAC Name2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile
SMILESC=CCC(F)(c1ccccc1C#N)C(F)(F)F
InChIInChI=1S/C12H9F4N/c1-2-7-11(13,12(14,15)16)10-6-4-3-5-9(10)8-17/h2-6H,1,7H2
InChIKeyMMBOKUIOPIEFLJ-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile?
The IUPAC name of 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile (CID 177481708) is 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile.
What is the SMILES notation for 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile?
The canonical SMILES for 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile is C=CCC(F)(c1ccccc1C#N)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile?
The InChIKey is MMBOKUIOPIEFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N/c1-2-7-11(13,12(14,15)16)10-6-4-3-5-9(10)8-17/h2-6H,1,7H2.
What are the key properties of 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile?
2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile has a molecular weight of 243.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2-tetrafluoropent-4-en-2-yl)benzonitrile is sourced from PubChem (CID 177481708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).