2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile

C12H9ClF3N — CID 79404782

IUPAC2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H9ClF3N/c1-2-3-7(6-17)12(13)11-9(15)4-8(14)5-10(11)16/h4-5H,2-3H2,1H3
InChIKeyAQZRDBXQNYSSDS-UHFFFAOYSA-N
MW259.66 g/mol
LogP4.38
Rot. Bonds3

About 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile

2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile (PubChem CID 79404782) has the molecular formula C12H9ClF3N and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile
PubChem CID79404782
Molecular FormulaC12H9ClF3N
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H9ClF3N/c1-2-3-7(6-17)12(13)11-9(15)4-8(14)5-10(11)16/h4-5H,2-3H2,1H3
InChIKeyAQZRDBXQNYSSDS-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile (CID 79404782) is 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile?
The InChIKey is AQZRDBXQNYSSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N/c1-2-3-7(6-17)12(13)11-9(15)4-8(14)5-10(11)16/h4-5H,2-3H2,1H3.
What are the key properties of 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile?
2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile has a molecular weight of 259.66 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4,6-trifluorophenyl)methylidene]pentanenitrile is sourced from PubChem (CID 79404782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).