2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile

C14H17Cl3N2 — CID 106709051

IUPAC2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
SMILESCC(C)(C#N)CCCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3N2/c1-14(2,9-18)5-3-4-6-19-13-11(16)7-10(15)8-12(13)17/h7-8,19H,3-6H2,1-2H3
InChIKeyOFGMXFZLONUOPC-UHFFFAOYSA-N
MW319.66 g/mol
LogP5.78
Rot. Bonds6

About 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile

2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile (PubChem CID 106709051) has the molecular formula C14H17Cl3N2 and a molecular weight of 319.66 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
PubChem CID106709051
Molecular FormulaC14H17Cl3N2
Molecular Weight319.66 g/mol
Exact Mass318.05
IUPAC Name2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
SMILESCC(C)(C#N)CCCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3N2/c1-14(2,9-18)5-3-4-6-19-13-11(16)7-10(15)8-12(13)17/h7-8,19H,3-6H2,1-2H3
InChIKeyOFGMXFZLONUOPC-UHFFFAOYSA-N
XLogP5.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Propanenitrile, 3-[(2-chlorophenyl)amino]-
CID 66758
2,4-dichloro-N-ethylaniline hydrochloride
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2-(4-Chloroanilino)-2,3,3-trimethylbutanenitrile
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2-(2,4-Dichloroanilino)-2-phenylacetonitrile
CID 2732688
N~1~-(2,6-Dichlorophenyl)ethane-1,2-diamine
CID 12666310
(2,4-Dichloroanilino)acetonitrile
CID 12832563
N'-(2,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 83539537
2,4-dichloro-N-ethylaniline
CID 13344593
2-(2,6-Dichloro-4-fluoroanilino)propanenitrile
CID 22067393
N'-(2,4-dichlorophenyl)-N,N-diethyl-1,2-ethanediamine
CID 224499
2,4-Dichloro-n-(prop-2-en-1-yl)aniline
CID 245631
N'-(2,6-dichlorophenyl)propane-1,3-diamine
CID 11160304

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile (CID 106709051) is 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile is CC(C)(C#N)CCCCNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile?
The InChIKey is OFGMXFZLONUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2/c1-14(2,9-18)5-3-4-6-19-13-11(16)7-10(15)8-12(13)17/h7-8,19H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile?
2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile has a molecular weight of 319.66 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile is sourced from PubChem (CID 106709051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).