2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile

C9H4BrF3IN — CID 171007463

IUPAC2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(I)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrF3IN/c10-8-6(9(11,12)13)3-5(1-2-15)4-7(8)14/h3-4H,1H2
InChIKeyGQCBBNHULYYMNR-UHFFFAOYSA-N
MW389.94 g/mol
LogP4.14
Rot. Bonds1

About 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile

2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171007463) has the molecular formula C9H4BrF3IN and a molecular weight of 389.94 g/mol. Its IUPAC name is 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171007463
Molecular FormulaC9H4BrF3IN
Molecular Weight389.94 g/mol
Exact Mass388.85
IUPAC Name2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(I)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrF3IN/c10-8-6(9(11,12)13)3-5(1-2-15)4-7(8)14/h3-4H,1H2
InChIKeyGQCBBNHULYYMNR-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile (CID 171007463) is 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(I)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is GQCBBNHULYYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3IN/c10-8-6(9(11,12)13)3-5(1-2-15)4-7(8)14/h3-4H,1H2.
What are the key properties of 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile?
2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 389.94 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171007463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).