2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile

C11H4F3N3 — CID 177068334

IUPAC2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
SMILES[C-]#[N+]c1cc(CC#N)c(C(F)(F)F)cc1[N+]#[C-]
InChIInChI=1S/C11H4F3N3/c1-16-9-5-7(3-4-15)8(11(12,13)14)6-10(9)17-2/h5-6H,3H2
InChIKeyZFBHUAXYYCQFAB-UHFFFAOYSA-N
MW235.17 g/mol
LogP3.87
Rot. Bonds1

About 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile

2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 177068334) has the molecular formula C11H4F3N3 and a molecular weight of 235.17 g/mol. Its IUPAC name is 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID177068334
Molecular FormulaC11H4F3N3
Molecular Weight235.17 g/mol
Exact Mass235.04
IUPAC Name2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile
SMILES[C-]#[N+]c1cc(CC#N)c(C(F)(F)F)cc1[N+]#[C-]
InChIInChI=1S/C11H4F3N3/c1-16-9-5-7(3-4-15)8(11(12,13)14)6-10(9)17-2/h5-6H,3H2
InChIKeyZFBHUAXYYCQFAB-UHFFFAOYSA-N
XLogP3.87
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 53.87
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

4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-[2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704330
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
5-(cyanomethyl)-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 166912974
2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119024029
2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134623086

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile (CID 177068334) is 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile is [C-]#[N+]c1cc(CC#N)c(C(F)(F)F)cc1[N+]#[C-].
What is the InChIKey of 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is ZFBHUAXYYCQFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F3N3/c1-16-9-5-7(3-4-15)8(11(12,13)14)6-10(9)17-2/h5-6H,3H2.
What are the key properties of 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile?
2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 235.17 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diisocyano-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 177068334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).