4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene

C9H4BrF4N — CID 123679784

IUPAC4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(C(Br)C(F)(F)F)ccc1F
InChIInChI=1S/C9H4BrF4N/c1-15-7-4-5(2-3-6(7)11)8(10)9(12,13)14/h2-4,8H
InChIKeyCLPIVMXVMCKZGB-UHFFFAOYSA-N
MW282.03 g/mol
LogP4.37
Rot. Bonds1

About 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene

4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene (PubChem CID 123679784) has the molecular formula C9H4BrF4N and a molecular weight of 282.03 g/mol. Its IUPAC name is 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene.

Molecular Properties

Compound Name4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene
PubChem CID123679784
Molecular FormulaC9H4BrF4N
Molecular Weight282.03 g/mol
Exact Mass280.95
IUPAC Name4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(C(Br)C(F)(F)F)ccc1F
InChIInChI=1S/C9H4BrF4N/c1-15-7-4-5(2-3-6(7)11)8(10)9(12,13)14/h2-4,8H
InChIKeyCLPIVMXVMCKZGB-UHFFFAOYSA-N
XLogP4.37
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(4-fluoro-3-isocyanophenyl)ethanol
CID 58548714
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
CID 124512118
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
CID 129391933
1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 94794891
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023
2-(4-fluoro-3-isocyanophenyl)-5-methylthiophene
CID 59386604
1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 20824744
1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
CID 59379768
4-fluoro-3-isocyanobenzenesulfonyl chloride
CID 168801017
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
CID 20824741
6-bromo-2-fluoro-3-isocyanonaphthalene
CID 170518314

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene?
The IUPAC name of 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene (CID 123679784) is 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene.
What is the SMILES notation for 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene?
The canonical SMILES for 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene is [C-]#[N+]c1cc(C(Br)C(F)(F)F)ccc1F.
What is the InChIKey of 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene?
The InChIKey is CLPIVMXVMCKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF4N/c1-15-7-4-5(2-3-6(7)11)8(10)9(12,13)14/h2-4,8H.
What are the key properties of 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene?
4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene has a molecular weight of 282.03 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene is sourced from PubChem (CID 123679784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).