(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile

C13H13ClFN — CID 81477422

IUPAC(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile
SMILESCCC/C(C#N)=C(/Cl)c1cccc(C)c1F
InChIInChI=1S/C13H13ClFN/c1-3-5-10(8-16)12(14)11-7-4-6-9(2)13(11)15/h4,6-7H,3,5H2,1-2H3/b12-10-
InChIKeySFZADTVAOYBGCN-BENRWUELSA-N
MW237.71 g/mol
LogP4.41
Rot. Bonds3

About (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile

(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile (PubChem CID 81477422) has the molecular formula C13H13ClFN and a molecular weight of 237.71 g/mol. Its IUPAC name is (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile
PubChem CID81477422
Molecular FormulaC13H13ClFN
Molecular Weight237.71 g/mol
Exact Mass237.07
IUPAC Name(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile
SMILESCCC/C(C#N)=C(/Cl)c1cccc(C)c1F
InChIInChI=1S/C13H13ClFN/c1-3-5-10(8-16)12(14)11-7-4-6-9(2)13(11)15/h4,6-7H,3,5H2,1-2H3/b12-10-
InChIKeySFZADTVAOYBGCN-BENRWUELSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.71
LogP ≤ 54.41
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 (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile?
The IUPAC name of (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile (CID 81477422) is (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile.
What is the SMILES notation for (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile?
The canonical SMILES for (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile is CCC/C(C#N)=C(/Cl)c1cccc(C)c1F.
What is the InChIKey of (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile?
The InChIKey is SFZADTVAOYBGCN-BENRWUELSA-N. The full InChI is InChI=1S/C13H13ClFN/c1-3-5-10(8-16)12(14)11-7-4-6-9(2)13(11)15/h4,6-7H,3,5H2,1-2H3/b12-10-.
What are the key properties of (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile?
(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile has a molecular weight of 237.71 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile is sourced from PubChem (CID 81477422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).