2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene

C9H5BrF3NO — CID 117114796

IUPAC2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
SMILESO=C=NCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF3NO/c10-8-3-7(9(11,12)13)2-1-6(8)4-14-5-15/h1-3H,4H2
InChIKeyBMSHQAIEBRDLTB-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.30
Rot. Bonds2

About 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene

2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene (PubChem CID 117114796) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
PubChem CID117114796
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
SMILESO=C=NCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF3NO/c10-8-3-7(9(11,12)13)2-1-6(8)4-14-5-15/h1-3H,4H2
InChIKeyBMSHQAIEBRDLTB-UHFFFAOYSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
2-bromo-1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 91883137
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045
1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
CID 169352133
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
CID 117449216
3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
CID 172652100
2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene
CID 115512253
1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174523843
1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
CID 117311684
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene (CID 117114796) is 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene is O=C=NCc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene?
The InChIKey is BMSHQAIEBRDLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c10-8-3-7(9(11,12)13)2-1-6(8)4-14-5-15/h1-3H,4H2.
What are the key properties of 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene?
2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene has a molecular weight of 280.04 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 117114796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).