3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile

C20H15F2N — CID 91132965

IUPAC3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile
SMILESCC=CCCc1ccc(-c2cc(F)c(C#CC#N)c(F)c2)cc1
InChIInChI=1S/C20H15F2N/c1-2-3-4-6-15-8-10-16(11-9-15)17-13-19(21)18(7-5-12-23)20(22)14-17/h2-3,8-11,13-14H,4,6H2,1H3
InChIKeyYVEOLHRICZQZNU-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.02
Rot. Bonds4

About 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile

3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile (PubChem CID 91132965) has the molecular formula C20H15F2N and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile
PubChem CID91132965
Molecular FormulaC20H15F2N
Molecular Weight307.34 g/mol
Exact Mass307.12
IUPAC Name3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile
SMILESCC=CCCc1ccc(-c2cc(F)c(C#CC#N)c(F)c2)cc1
InChIInChI=1S/C20H15F2N/c1-2-3-4-6-15-8-10-16(11-9-15)17-13-19(21)18(7-5-12-23)20(22)14-17/h2-3,8-11,13-14H,4,6H2,1H3
InChIKeyYVEOLHRICZQZNU-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile (CID 91132965) is 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile is CC=CCCc1ccc(-c2cc(F)c(C#CC#N)c(F)c2)cc1.
What is the InChIKey of 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile?
The InChIKey is YVEOLHRICZQZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N/c1-2-3-4-6-15-8-10-16(11-9-15)17-13-19(21)18(7-5-12-23)20(22)14-17/h2-3,8-11,13-14H,4,6H2,1H3.
What are the key properties of 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile?
3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile has a molecular weight of 307.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile is sourced from PubChem (CID 91132965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).