ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide

C10H7Cl3F3N3 — CID 21243571

IUPACethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide
SMILESCCN(C#N)Nc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl3F3N3/c1-2-19(4-17)18-9-6(11)3-5(10(14,15)16)7(12)8(9)13/h3,18H,2H2,1H3
InChIKeyYHHRNCYYUJBCON-UHFFFAOYSA-N
MW332.54 g/mol
LogP4.80
Rot. Bonds3

About ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide

ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide (PubChem CID 21243571) has the molecular formula C10H7Cl3F3N3 and a molecular weight of 332.54 g/mol. Its IUPAC name is ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide.

Molecular Properties

Compound Nameethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide
PubChem CID21243571
Molecular FormulaC10H7Cl3F3N3
Molecular Weight332.54 g/mol
Exact Mass330.97
IUPAC Nameethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide
SMILESCCN(C#N)Nc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl3F3N3/c1-2-19(4-17)18-9-6(11)3-5(10(14,15)16)7(12)8(9)13/h3,18H,2H2,1H3
InChIKeyYHHRNCYYUJBCON-UHFFFAOYSA-N
XLogP4.80
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide?
The IUPAC name of ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide (CID 21243571) is ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide.
What is the SMILES notation for ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide?
The canonical SMILES for ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide is CCN(C#N)Nc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide?
The InChIKey is YHHRNCYYUJBCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3F3N3/c1-2-19(4-17)18-9-6(11)3-5(10(14,15)16)7(12)8(9)13/h3,18H,2H2,1H3.
What are the key properties of ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide?
ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide has a molecular weight of 332.54 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide is sourced from PubChem (CID 21243571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).