4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile

C11H4F6N2 — CID 168854550

IUPAC4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]Cc1ccc(C#N)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H4F6N2/c1-19-5-7-3-2-6(4-18)8(10(12,13)14)9(7)11(15,16)17/h2-3H,5H2
InChIKeyDRRVWMUUSGUBDJ-UHFFFAOYSA-N
MW278.16 g/mol
LogP4.02
Rot. Bonds1

About 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile

4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile (PubChem CID 168854550) has the molecular formula C11H4F6N2 and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
PubChem CID168854550
Molecular FormulaC11H4F6N2
Molecular Weight278.16 g/mol
Exact Mass278.03
IUPAC Name4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]Cc1ccc(C#N)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H4F6N2/c1-19-5-7-3-2-6(4-18)8(10(12,13)14)9(7)11(15,16)17/h2-3H,5H2
InChIKeyDRRVWMUUSGUBDJ-UHFFFAOYSA-N
XLogP4.02
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-2-(trifluoromethyl)benzonitrile
CID 131093510
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carbonitrile
CID 96592343
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
3-fluoro-4-(isocyanomethyl)benzonitrile
CID 169008630
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216
5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
CID 134639144
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile (CID 168854550) is 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile is [C-]#[N+]Cc1ccc(C#N)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile?
The InChIKey is DRRVWMUUSGUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6N2/c1-19-5-7-3-2-6(4-18)8(10(12,13)14)9(7)11(15,16)17/h2-3H,5H2.
What are the key properties of 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile?
4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile has a molecular weight of 278.16 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168854550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).