6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile

C14H17Cl2FN2 — CID 106709544

IUPAC6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C14H17Cl2FN2/c1-14(2,9-18)5-3-4-6-19-13-11(15)7-10(17)8-12(13)16/h7-8,19H,3-6H2,1-2H3
InChIKeyYQSNMFGZTRQIOF-UHFFFAOYSA-N
MW303.21 g/mol
LogP5.26
Rot. Bonds6

About 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile

6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile (PubChem CID 106709544) has the molecular formula C14H17Cl2FN2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
PubChem CID106709544
Molecular FormulaC14H17Cl2FN2
Molecular Weight303.21 g/mol
Exact Mass302.08
IUPAC Name6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C14H17Cl2FN2/c1-14(2,9-18)5-3-4-6-19-13-11(15)7-10(17)8-12(13)16/h7-8,19H,3-6H2,1-2H3
InChIKeyYQSNMFGZTRQIOF-UHFFFAOYSA-N
XLogP5.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.21
LogP ≤ 55.26
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

2-chloro-N-ethyl-6-fluoroaniline
CID 112968
2-(2-Chloro-4-fluoroanilino)acetonitrile
CID 22067386
2-(2,6-Dichloro-4-fluoroanilino)propanenitrile
CID 22067393
2-chloro-6-fluoro-N-propan-2-ylaniline
CID 58799024
2-chloro-6-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900379
2-[[2,6-Dichloro-4-(trifluoromethyl)anilino]methyl]butanedinitrile
CID 142625226
2-chloro-6-fluoro-N-[(E)-3-methylpent-2-enyl]aniline
CID 155046792
2-chloro-6-fluoro-N-(3-methylpent-2-enyl)aniline
CID 155629394
N'-(2-chloro-6-fluorophenyl)-N-methylethane-1,2-diamine
CID 170250631
2,4-dichloro-5-fluoro-N-propylaniline
CID 171793161
N'-(2,6-dichlorophenyl)propane-1,3-diamine
CID 11160304
2-chloro-4-fluoro-N-(3-methylbutyl)aniline
CID 28877181

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile (CID 106709544) is 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
The InChIKey is YQSNMFGZTRQIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2/c1-14(2,9-18)5-3-4-6-19-13-11(15)7-10(17)8-12(13)16/h7-8,19H,3-6H2,1-2H3.
What are the key properties of 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile?
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile has a molecular weight of 303.21 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).