2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile

C12H9ClF3N3 — CID 21023827

IUPAC2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
SMILES[C-]#[N+]C(C#N)(CCC(F)(F)F)Cc1cccc(Cl)n1
InChIInChI=1S/C12H9ClF3N3/c1-18-11(8-17,5-6-12(14,15)16)7-9-3-2-4-10(13)19-9/h2-4H,5-7H2
InChIKeyXJWJGZLZJIXXKR-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.80
Rot. Bonds4

About 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile

2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile (PubChem CID 21023827) has the molecular formula C12H9ClF3N3 and a molecular weight of 287.67 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile.

Molecular Properties

Compound Name2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
PubChem CID21023827
Molecular FormulaC12H9ClF3N3
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
SMILES[C-]#[N+]C(C#N)(CCC(F)(F)F)Cc1cccc(Cl)n1
InChIInChI=1S/C12H9ClF3N3/c1-18-11(8-17,5-6-12(14,15)16)7-9-3-2-4-10(13)19-9/h2-4H,5-7H2
InChIKeyXJWJGZLZJIXXKR-UHFFFAOYSA-N
XLogP3.80
TPSA41.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile?
The IUPAC name of 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile (CID 21023827) is 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile.
What is the SMILES notation for 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile?
The canonical SMILES for 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile is [C-]#[N+]C(C#N)(CCC(F)(F)F)Cc1cccc(Cl)n1.
What is the InChIKey of 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile?
The InChIKey is XJWJGZLZJIXXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3/c1-18-11(8-17,5-6-12(14,15)16)7-9-3-2-4-10(13)19-9/h2-4H,5-7H2.
What are the key properties of 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile?
2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile has a molecular weight of 287.67 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-pyridinyl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile is sourced from PubChem (CID 21023827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).