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

C9H4BrF3IN — CID 171020014

IUPAC4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrF3IN/c10-3-6-7(9(11,12)13)1-5(4-15)2-8(6)14/h1-2H,3H2
InChIKeyMFCXRRALCLGUHN-UHFFFAOYSA-N
MW389.94 g/mol
LogP4.08
Rot. Bonds1

About 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile

4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 171020014) has the molecular formula C9H4BrF3IN and a molecular weight of 389.94 g/mol. Its IUPAC name is 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID171020014
Molecular FormulaC9H4BrF3IN
Molecular Weight389.94 g/mol
Exact Mass388.85
IUPAC Name4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrF3IN/c10-3-6-7(9(11,12)13)1-5(4-15)2-8(6)14/h1-2H,3H2
InChIKeyMFCXRRALCLGUHN-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'}

Analyze 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
CID 134650780
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 134619967
2-(bromomethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623919
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile (CID 171020014) is 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile is N#Cc1cc(I)c(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is MFCXRRALCLGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3IN/c10-3-6-7(9(11,12)13)1-5(4-15)2-8(6)14/h1-2H,3H2.
What are the key properties of 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile?
4-(bromomethyl)-3-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 4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171020014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).