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

C8H2BrF3IN — CID 166637967

IUPAC4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H2BrF3IN/c9-7-5(8(10,11)12)1-4(3-14)2-6(7)13/h1-2H
InChIKeyOIYRPLJWIQTUOS-UHFFFAOYSA-N
MW375.91 g/mol
LogP3.94
Rot. Bonds

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

4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 166637967) has the molecular formula C8H2BrF3IN and a molecular weight of 375.91 g/mol. Its IUPAC name is 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID166637967
Molecular FormulaC8H2BrF3IN
Molecular Weight375.91 g/mol
Exact Mass374.84
IUPAC Name4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H2BrF3IN/c9-7-5(8(10,11)12)1-4(3-14)2-6(7)13/h1-2H
InChIKeyOIYRPLJWIQTUOS-UHFFFAOYSA-N
XLogP3.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile
CID 171007463
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
6-bromo-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 73425180
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
3-fluoro-4,5-diiodobenzonitrile
CID 130840586

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile (CID 166637967) is 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile is N#Cc1cc(I)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is OIYRPLJWIQTUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF3IN/c9-7-5(8(10,11)12)1-4(3-14)2-6(7)13/h1-2H.
What are the key properties of 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile?
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile has a molecular weight of 375.91 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166637967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).