2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile

C11H4F4N2O — CID 159444660

IUPAC2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile
SMILES[C-]#[N+]C(C(C)=O)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C11H4F4N2O/c1-4(18)11(17-2)6-9(14)7(12)5(3-16)8(13)10(6)15/h11H,1H3
InChIKeyXBDJXFCMRCXOQF-UHFFFAOYSA-N
MW256.16 g/mol
LogP2.66
Rot. Bonds2

About 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile

2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile (PubChem CID 159444660) has the molecular formula C11H4F4N2O and a molecular weight of 256.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile
PubChem CID159444660
Molecular FormulaC11H4F4N2O
Molecular Weight256.16 g/mol
Exact Mass256.03
IUPAC Name2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile
SMILES[C-]#[N+]C(C(C)=O)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C11H4F4N2O/c1-4(18)11(17-2)6-9(14)7(12)5(3-16)8(13)10(6)15/h11H,1H3
InChIKeyXBDJXFCMRCXOQF-UHFFFAOYSA-N
XLogP2.66
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile (CID 159444660) is 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile is [C-]#[N+]C(C(C)=O)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile?
The InChIKey is XBDJXFCMRCXOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F4N2O/c1-4(18)11(17-2)6-9(14)7(12)5(3-16)8(13)10(6)15/h11H,1H3.
What are the key properties of 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile?
2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile has a molecular weight of 256.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile is sourced from PubChem (CID 159444660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).