2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile

C16H4Cl5F3N2 — CID 157453773

IUPAC2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(C#N)c(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C16H4Cl5F3N2/c1-26-15-13(20)7(9(5-25)12(19)14(15)21)4-8-10(17)2-6(3-11(8)18)16(22,23)24/h2-3H,4H2
InChIKeyGMROHBALQMXYEB-UHFFFAOYSA-N
MW458.48 g/mol
LogP7.99
Rot. Bonds2

About 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile

2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile (PubChem CID 157453773) has the molecular formula C16H4Cl5F3N2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
PubChem CID157453773
Molecular FormulaC16H4Cl5F3N2
Molecular Weight458.48 g/mol
Exact Mass455.88
IUPAC Name2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(C#N)c(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C16H4Cl5F3N2/c1-26-15-13(20)7(9(5-25)12(19)14(15)21)4-8-10(17)2-6(3-11(8)18)16(22,23)24/h2-3H,4H2
InChIKeyGMROHBALQMXYEB-UHFFFAOYSA-N
XLogP7.99
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
CID 161367362
2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
CID 159628637
2,3,5-trichloro-6-[(2-chloro-6-fluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453769
2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453768
5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22082002
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
CID 2781606
2,4,5-trichloro-6-[2-chloro-4-(trifluoromethyl)anilino]benzene-1,3-dicarbonitrile
CID 89304215
2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
CID 160839294
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84797705
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
CID 157268578

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile?
The IUPAC name of 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile (CID 157453773) is 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile.
What is the SMILES notation for 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile?
The canonical SMILES for 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile is [C-]#[N+]c1c(Cl)c(Cl)c(C#N)c(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile?
The InChIKey is GMROHBALQMXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4Cl5F3N2/c1-26-15-13(20)7(9(5-25)12(19)14(15)21)4-8-10(17)2-6(3-11(8)18)16(22,23)24/h2-3H,4H2.
What are the key properties of 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile?
2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile has a molecular weight of 458.48 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 157453773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).