1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene

C9H5BrF3NO — CID 117449216

IUPAC1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
SMILESO=C=NCc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C9H5BrF3NO/c10-8-3-1-2-7(9(11,12)13)6(8)4-14-5-15/h1-3H,4H2
InChIKeyOAFJPSRVUHIEKF-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.30
Rot. Bonds2

About 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene

1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene (PubChem CID 117449216) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
PubChem CID117449216
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
SMILESO=C=NCc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C9H5BrF3NO/c10-8-3-1-2-7(9(11,12)13)6(8)4-14-5-15/h1-3H,4H2
InChIKeyOAFJPSRVUHIEKF-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

1-bromo-2-(isocyanatomethyl)-3-methoxybenzene
CID 117356821
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838
1-[2-bromo-6-(trifluoromethyl)phenyl]propan-2-one
CID 117450989
1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene
CID 84810772
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
2-(isocyanatomethyl)-1,3-dimethylbenzene
CID 13257749
2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
CID 117114796
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanone
CID 117452873
1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
CID 117311684
1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene
CID 117415975
[2-bromo-6-(trifluoromethyl)phenyl] thiocyanate
CID 167438248

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene (CID 117449216) is 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene is O=C=NCc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene?
The InChIKey is OAFJPSRVUHIEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c10-8-3-1-2-7(9(11,12)13)6(8)4-14-5-15/h1-3H,4H2.
What are the key properties of 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene?
1-bromo-2-(isocyanatomethyl)-3-(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 1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 117449216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).