3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile

C11H7Cl2F3N4 — CID 58722402

IUPAC3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile
SMILES[C-]#[N+]C(CC#N)NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7Cl2F3N4/c1-18-9(2-3-17)19-20-10-7(12)4-6(5-8(10)13)11(14,15)16/h4-5,9,19-20H,2H2
InChIKeyJMPQSEANOATZAW-UHFFFAOYSA-N
MW323.11 g/mol
LogP4.09
Rot. Bonds4

About 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile

3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile (PubChem CID 58722402) has the molecular formula C11H7Cl2F3N4 and a molecular weight of 323.11 g/mol. Its IUPAC name is 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile.

Molecular Properties

Compound Name3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile
PubChem CID58722402
Molecular FormulaC11H7Cl2F3N4
Molecular Weight323.11 g/mol
Exact Mass322.00
IUPAC Name3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile
SMILES[C-]#[N+]C(CC#N)NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H7Cl2F3N4/c1-18-9(2-3-17)19-20-10-7(12)4-6(5-8(10)13)11(14,15)16/h4-5,9,19-20H,2H2
InChIKeyJMPQSEANOATZAW-UHFFFAOYSA-N
XLogP4.09
TPSA52.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile?
The IUPAC name of 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile (CID 58722402) is 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile.
What is the SMILES notation for 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile?
The canonical SMILES for 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile is [C-]#[N+]C(CC#N)NNc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile?
The InChIKey is JMPQSEANOATZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N4/c1-18-9(2-3-17)19-20-10-7(12)4-6(5-8(10)13)11(14,15)16/h4-5,9,19-20H,2H2.
What are the key properties of 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile?
3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile has a molecular weight of 323.11 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile is sourced from PubChem (CID 58722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).