2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile

C12H8Cl2F3N3 — CID 142625226

IUPAC2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile
SMILESN#CCC(C#N)CNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N3/c13-9-3-8(12(15,16)17)4-10(14)11(9)20-6-7(5-19)1-2-18/h3-4,7,20H,1,6H2
InChIKeySJOKICTXIMIVRC-UHFFFAOYSA-N
MW322.12 g/mol
LogP4.48
Rot. Bonds4

About 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile

2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile (PubChem CID 142625226) has the molecular formula C12H8Cl2F3N3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile
PubChem CID142625226
Molecular FormulaC12H8Cl2F3N3
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile
SMILESN#CCC(C#N)CNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N3/c13-9-3-8(12(15,16)17)4-10(14)11(9)20-6-7(5-19)1-2-18/h3-4,7,20H,1,6H2
InChIKeySJOKICTXIMIVRC-UHFFFAOYSA-N
XLogP4.48
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile?
The IUPAC name of 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile (CID 142625226) is 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile is N#CCC(C#N)CNc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile?
The InChIKey is SJOKICTXIMIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3/c13-9-3-8(12(15,16)17)4-10(14)11(9)20-6-7(5-19)1-2-18/h3-4,7,20H,1,6H2.
What are the key properties of 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile?
2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile has a molecular weight of 322.12 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile is sourced from PubChem (CID 142625226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).