1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene

C8H2BrClF3N — CID 66524033

IUPAC1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3N/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2-3H
InChIKeyYLVFNNIYHFILBP-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.67
Rot. Bonds

About 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene

1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene (PubChem CID 66524033) has the molecular formula C8H2BrClF3N and a molecular weight of 284.46 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene
PubChem CID66524033
Molecular FormulaC8H2BrClF3N
Molecular Weight284.46 g/mol
Exact Mass282.90
IUPAC Name1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3N/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2-3H
InChIKeyYLVFNNIYHFILBP-UHFFFAOYSA-N
XLogP4.67
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-6-chloro-4-(trifluoromethyl)aniline
CID 737196
4-Bromo-2-chloro-6-(trifluoromethyl)aniline
CID 16217937
2-Bromo-4-chloro-6-(trifluoromethyl)aniline
CID 16218277
2-Bromo-6-chloro-4-(trifluoromethyl)benzenediazonium;tetrafluoroborate
CID 13851618
2-Bromo-6-chloro-4-(trifluoromethyl)benzenediazonium
CID 13851619
N'-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropanimidamide
CID 15509909
2-Bromo-6-chloro-4-(1,2,2,3,3,3-hexafluoro-1-trifluoromethyl-propyl)phenylamine
CID 86665276
2-Bromo-6-chloro-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]aniline
CID 87088086
2-Bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline
CID 89212733
2-Bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline
CID 91559891
2-Bromo-6-chloro-4-(1,1,1,2,3,3,4-heptafluorobutan-2-yl)aniline
CID 117676151
4-Bromo-2-chloro-6-(fluoromethyl)aniline
CID 117980499

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene (CID 66524033) is 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene is [C-]#[N+]c1c(Cl)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene?
The InChIKey is YLVFNNIYHFILBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3N/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2-3H.
What are the key properties of 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene?
1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene has a molecular weight of 284.46 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-isocyano-5-(trifluoromethyl)benzene is sourced from PubChem (CID 66524033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).