3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile

C10H7Cl3F3N3 — CID 54310111

IUPAC3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile
SMILESN#CCCNNc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl3F3N3/c11-6-4-5(10(14,15)16)7(12)8(13)9(6)19-18-3-1-2-17/h4,18-19H,1,3H2
InChIKeySKHAHXNNTVCXKX-UHFFFAOYSA-N
MW332.54 g/mol
LogP4.50
Rot. Bonds4

About 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile

3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile (PubChem CID 54310111) has the molecular formula C10H7Cl3F3N3 and a molecular weight of 332.54 g/mol. Its IUPAC name is 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile.

Molecular Properties

Compound Name3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile
PubChem CID54310111
Molecular FormulaC10H7Cl3F3N3
Molecular Weight332.54 g/mol
Exact Mass330.97
IUPAC Name3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile
SMILESN#CCCNNc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl3F3N3/c11-6-4-5(10(14,15)16)7(12)8(13)9(6)19-18-3-1-2-17/h4,18-19H,1,3H2
InChIKeySKHAHXNNTVCXKX-UHFFFAOYSA-N
XLogP4.50
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile?
The IUPAC name of 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile (CID 54310111) is 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile.
What is the SMILES notation for 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile?
The canonical SMILES for 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile is N#CCCNNc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile?
The InChIKey is SKHAHXNNTVCXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3F3N3/c11-6-4-5(10(14,15)16)7(12)8(13)9(6)19-18-3-1-2-17/h4,18-19H,1,3H2.
What are the key properties of 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile?
3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile has a molecular weight of 332.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile is sourced from PubChem (CID 54310111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).