4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile

C18H10F3N — CID 71402741

IUPAC4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile
SMILESCC=Cc1cc(F)c(C#Cc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C18H10F3N/c1-2-3-13-9-17(20)15(18(21)10-13)7-5-12-4-6-14(11-22)16(19)8-12/h2-4,6,8-10H,1H3
InChIKeyVSLQULQBYIVRKD-UHFFFAOYSA-N
MW297.28 g/mol
LogP4.41
Rot. Bonds1

About 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile

4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile (PubChem CID 71402741) has the molecular formula C18H10F3N and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile
PubChem CID71402741
Molecular FormulaC18H10F3N
Molecular Weight297.28 g/mol
Exact Mass297.08
IUPAC Name4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile
SMILESCC=Cc1cc(F)c(C#Cc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C18H10F3N/c1-2-3-13-9-17(20)15(18(21)10-13)7-5-12-4-6-14(11-22)16(19)8-12/h2-4,6,8-10H,1H3
InChIKeyVSLQULQBYIVRKD-UHFFFAOYSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile (CID 71402741) is 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile is CC=Cc1cc(F)c(C#Cc2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile?
The InChIKey is VSLQULQBYIVRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N/c1-2-3-13-9-17(20)15(18(21)10-13)7-5-12-4-6-14(11-22)16(19)8-12/h2-4,6,8-10H,1H3.
What are the key properties of 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile?
4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile has a molecular weight of 297.28 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluoro-4-prop-1-enylphenyl)ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 71402741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).