2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile

C12H10ClF2N — CID 79404565

IUPAC2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1c(F)cccc1F
InChIInChI=1S/C12H10ClF2N/c1-2-4-8(7-16)12(13)11-9(14)5-3-6-10(11)15/h3,5-6H,2,4H2,1H3
InChIKeyFADCVPPKDBNCNS-UHFFFAOYSA-N
MW241.67 g/mol
LogP4.24
Rot. Bonds3

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

2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile (PubChem CID 79404565) has the molecular formula C12H10ClF2N and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
PubChem CID79404565
Molecular FormulaC12H10ClF2N
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1c(F)cccc1F
InChIInChI=1S/C12H10ClF2N/c1-2-4-8(7-16)12(13)11-9(14)5-3-6-10(11)15/h3,5-6H,2,4H2,1H3
InChIKeyFADCVPPKDBNCNS-UHFFFAOYSA-N
XLogP4.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 54.24
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-(2,6-difluorophenyl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile (CID 79404565) is 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1c(F)cccc1F.
What is the InChIKey of 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile?
The InChIKey is FADCVPPKDBNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N/c1-2-4-8(7-16)12(13)11-9(14)5-3-6-10(11)15/h3,5-6H,2,4H2,1H3.
What are the key properties of 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile?
2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile has a molecular weight of 241.67 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile is sourced from PubChem (CID 79404565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).