2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile

C9H3F3N2 — CID 10198061

IUPAC2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile
SMILESCc1c(F)c(F)c(C#N)c(F)c1C#N
InChIInChI=1S/C9H3F3N2/c1-4-5(2-13)8(11)6(3-14)9(12)7(4)10/h1H3
InChIKeyQKOCUMQBNQVHFN-UHFFFAOYSA-N
MW196.13 g/mol
LogP2.16
Rot. Bonds

About 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile

2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile (PubChem CID 10198061) has the molecular formula C9H3F3N2 and a molecular weight of 196.13 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile
PubChem CID10198061
Molecular FormulaC9H3F3N2
Molecular Weight196.13 g/mol
Exact Mass196.02
IUPAC Name2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile
SMILESCc1c(F)c(F)c(C#N)c(F)c1C#N
InChIInChI=1S/C9H3F3N2/c1-4-5(2-13)8(11)6(3-14)9(12)7(4)10/h1H3
InChIKeyQKOCUMQBNQVHFN-UHFFFAOYSA-N
XLogP2.16
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile (CID 10198061) is 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile is Cc1c(F)c(F)c(C#N)c(F)c1C#N.
What is the InChIKey of 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile?
The InChIKey is QKOCUMQBNQVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2/c1-4-5(2-13)8(11)6(3-14)9(12)7(4)10/h1H3.
What are the key properties of 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile?
2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile has a molecular weight of 196.13 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-6-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 10198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).