3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile

C9H4BrF3IN — CID 171019372

IUPAC3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(CBr)c1I
InChIInChI=1S/C9H4BrF3IN/c10-3-5-1-7(9(11,12)13)2-6(4-15)8(5)14/h1-2H,3H2
InChIKeyOXUSVHGRNRFMPF-UHFFFAOYSA-N
MW389.94 g/mol
LogP4.08
Rot. Bonds1

About 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile

3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 171019372) has the molecular formula C9H4BrF3IN and a molecular weight of 389.94 g/mol. Its IUPAC name is 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID171019372
Molecular FormulaC9H4BrF3IN
Molecular Weight389.94 g/mol
Exact Mass388.85
IUPAC Name3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(CBr)c1I
InChIInChI=1S/C9H4BrF3IN/c10-3-5-1-7(9(11,12)13)2-6(4-15)8(5)14/h1-2H,3H2
InChIKeyOXUSVHGRNRFMPF-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile (CID 171019372) is 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)cc(CBr)c1I.
What is the InChIKey of 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is OXUSVHGRNRFMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3IN/c10-3-5-1-7(9(11,12)13)2-6(4-15)8(5)14/h1-2H,3H2.
What are the key properties of 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile has a molecular weight of 389.94 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).