2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene

C13H7BrFN — CID 123561617

IUPAC2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C13H7BrFN/c1-16-11-5-2-9(3-6-11)10-4-7-13(15)12(14)8-10/h2-8H
InChIKeyQYVWBFDCLOEZKF-UHFFFAOYSA-N
MW276.11 g/mol
LogP4.81
Rot. Bonds1

About 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene

2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene (PubChem CID 123561617) has the molecular formula C13H7BrFN and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene
PubChem CID123561617
Molecular FormulaC13H7BrFN
Molecular Weight276.11 g/mol
Exact Mass274.97
IUPAC Name2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C13H7BrFN/c1-16-11-5-2-9(3-6-11)10-4-7-13(15)12(14)8-10/h2-8H
InChIKeyQYVWBFDCLOEZKF-UHFFFAOYSA-N
XLogP4.81
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 54.81
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-1-fluoro-4-phenylbenzene
CID 2773367
2-bromo-1-fluoro-4-(4-methylphenyl)benzene
CID 115049308
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
2-(3-bromo-4-fluorophenyl)-1,3,5-triazine
CID 82481921
5-(3-bromo-4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 62913159
6-(3-bromo-4-fluorophenyl)-N-methylpyridazin-3-amine
CID 62914654
2-bromo-5-isocyanoaniline
CID 58757442
2-(3-bromo-4-fluorophenyl)-5-chloro-1,3,4-oxadiazole
CID 107952886
4-(3-bromo-4-fluorophenyl)thiophene-3-carboxylic acid
CID 83234334
4-(3-bromo-4-fluorophenyl)-6-methylpyrimidine
CID 82487191
2-(3-bromo-4-fluorophenyl)-4-fluoro-1H-benzimidazole
CID 114020271
[2-(3-bromo-4-fluorophenyl)pyrimidin-5-yl]methanamine
CID 82802967

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene?
The IUPAC name of 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene (CID 123561617) is 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene is [C-]#[N+]c1ccc(-c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene?
The InChIKey is QYVWBFDCLOEZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN/c1-16-11-5-2-9(3-6-11)10-4-7-13(15)12(14)8-10/h2-8H.
What are the key properties of 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene?
2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene has a molecular weight of 276.11 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-(4-isocyanophenyl)benzene is sourced from PubChem (CID 123561617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).