2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile

C15H4Cl3F2N3O2 — CID 157453768

IUPAC2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(C#N)c(Cc2c(F)cc([N+](=O)[O-])cc2F)c1Cl
InChIInChI=1S/C15H4Cl3F2N3O2/c1-22-15-13(17)7(9(5-21)12(16)14(15)18)4-8-10(19)2-6(23(24)25)3-11(8)20/h2-3H,4H2
InChIKeyIBUGGBOAWXGWHY-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.85
Rot. Bonds3

About 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile

2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile (PubChem CID 157453768) has the molecular formula C15H4Cl3F2N3O2 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
PubChem CID157453768
Molecular FormulaC15H4Cl3F2N3O2
Molecular Weight402.57 g/mol
Exact Mass400.93
IUPAC Name2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(C#N)c(Cc2c(F)cc([N+](=O)[O-])cc2F)c1Cl
InChIInChI=1S/C15H4Cl3F2N3O2/c1-22-15-13(17)7(9(5-21)12(16)14(15)18)4-8-10(19)2-6(23(24)25)3-11(8)20/h2-3H,4H2
InChIKeyIBUGGBOAWXGWHY-UHFFFAOYSA-N
XLogP5.85
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trichloro-6-[(2-chloro-6-fluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453769
2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
CID 157453773
2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
CID 159628637
2-fluoro-4-nitro-6-sulfanylbenzonitrile
CID 171011516
2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene
CID 161472534
CID 88905077
CID 88905077
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
CID 89300273
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
CID 89305100

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile?
The IUPAC name of 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile (CID 157453768) is 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile.
What is the SMILES notation for 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile?
The canonical SMILES for 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile is [C-]#[N+]c1c(Cl)c(Cl)c(C#N)c(Cc2c(F)cc([N+](=O)[O-])cc2F)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile?
The InChIKey is IBUGGBOAWXGWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4Cl3F2N3O2/c1-22-15-13(17)7(9(5-21)12(16)14(15)18)4-8-10(19)2-6(23(24)25)3-11(8)20/h2-3H,4H2.
What are the key properties of 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile?
2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile has a molecular weight of 402.57 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 157453768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).