2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile

C15H5BrClF3N2 — CID 160839294

IUPAC2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(C#N)c(Cc2ccc(Br)cc2Cl)c1F
InChIInChI=1S/C15H5BrClF3N2/c1-22-15-13(19)9(10(6-21)12(18)14(15)20)4-7-2-3-8(16)5-11(7)17/h2-3,5H,4H2
InChIKeyBJQJXYZRBKSVLA-UHFFFAOYSA-N
MW385.57 g/mol
LogP5.53
Rot. Bonds2

About 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile

2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile (PubChem CID 160839294) has the molecular formula C15H5BrClF3N2 and a molecular weight of 385.57 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
PubChem CID160839294
Molecular FormulaC15H5BrClF3N2
Molecular Weight385.57 g/mol
Exact Mass383.93
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(C#N)c(Cc2ccc(Br)cc2Cl)c1F
InChIInChI=1S/C15H5BrClF3N2/c1-22-15-13(19)9(10(6-21)12(18)14(15)20)4-7-2-3-8(16)5-11(7)17/h2-3,5H,4H2
InChIKeyBJQJXYZRBKSVLA-UHFFFAOYSA-N
XLogP5.53
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.53
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

2,3,5-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-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
CID 115598248
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
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315
zinc;(4-bromo-2-chlorophenyl)methanol;deuteriopalladium(1+);3-fluoro-4-(hydroxymethyl)benzonitrile;fluoromethane;tetrakis(triphenylphosphane);dicyanide
CID 160918069
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile
CID 988489
N-[(4-bromo-2-chlorophenyl)methyl]-2,3-difluoroaniline
CID 113470955
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
CID 58324349

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile (CID 160839294) is 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile is [C-]#[N+]c1c(F)c(F)c(C#N)c(Cc2ccc(Br)cc2Cl)c1F.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile?
The InChIKey is BJQJXYZRBKSVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5BrClF3N2/c1-22-15-13(19)9(10(6-21)12(18)14(15)20)4-7-2-3-8(16)5-11(7)17/h2-3,5H,4H2.
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile?
2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile has a molecular weight of 385.57 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile is sourced from PubChem (CID 160839294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).