3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile

C10H8Cl2F3N3 — CID 18755660

IUPAC3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile
SMILESN#CCCN(N)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H8Cl2F3N3/c11-7-4-6(10(13,14)15)5-8(12)9(7)18(17)3-1-2-16/h4-5H,1,3,17H2
InChIKeyMLFKETNIIUJBQJ-UHFFFAOYSA-N
MW298.10 g/mol
LogP3.61
Rot. Bonds3

About 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile

3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile (PubChem CID 18755660) has the molecular formula C10H8Cl2F3N3 and a molecular weight of 298.10 g/mol. Its IUPAC name is 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile
PubChem CID18755660
Molecular FormulaC10H8Cl2F3N3
Molecular Weight298.10 g/mol
Exact Mass297.00
IUPAC Name3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile
SMILESN#CCCN(N)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H8Cl2F3N3/c11-7-4-6(10(13,14)15)5-8(12)9(7)18(17)3-1-2-16/h4-5H,1,3,17H2
InChIKeyMLFKETNIIUJBQJ-UHFFFAOYSA-N
XLogP3.61
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile?
The IUPAC name of 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile (CID 18755660) is 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile is N#CCCN(N)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile?
The InChIKey is MLFKETNIIUJBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N3/c11-7-4-6(10(13,14)15)5-8(12)9(7)18(17)3-1-2-16/h4-5H,1,3,17H2.
What are the key properties of 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile?
3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile has a molecular weight of 298.10 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]propanenitrile is sourced from PubChem (CID 18755660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).