5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile

C19H9F6N3 — CID 58488812

IUPAC5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ccc(C)c(C#N)c2)(C(F)(F)F)C(F)(F)F)cc1[N+]#[C-]
InChIInChI=1S/C19H9F6N3/c1-11-4-5-13(8-12(11)10-26)17(18(20,21)22,19(23,24)25)14-6-7-15(27-2)16(9-14)28-3/h4-9H,1H3
InChIKeyLLAQXXGQAYPXSS-UHFFFAOYSA-N
MW393.29 g/mol
LogP6.38
Rot. Bonds2

About 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile

5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile (PubChem CID 58488812) has the molecular formula C19H9F6N3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile
PubChem CID58488812
Molecular FormulaC19H9F6N3
Molecular Weight393.29 g/mol
Exact Mass393.07
IUPAC Name5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ccc(C)c(C#N)c2)(C(F)(F)F)C(F)(F)F)cc1[N+]#[C-]
InChIInChI=1S/C19H9F6N3/c1-11-4-5-13(8-12(11)10-26)17(18(20,21)22,19(23,24)25)14-6-7-15(27-2)16(9-14)28-3/h4-9H,1H3
InChIKeyLLAQXXGQAYPXSS-UHFFFAOYSA-N
XLogP6.38
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 56.38
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile (CID 58488812) is 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile is [C-]#[N+]c1ccc(C(c2ccc(C)c(C#N)c2)(C(F)(F)F)C(F)(F)F)cc1[N+]#[C-].
What is the InChIKey of 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile?
The InChIKey is LLAQXXGQAYPXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6N3/c1-11-4-5-13(8-12(11)10-26)17(18(20,21)22,19(23,24)25)14-6-7-15(27-2)16(9-14)28-3/h4-9H,1H3.
What are the key properties of 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile?
5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile has a molecular weight of 393.29 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 58488812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).