5-iodo-2-(trifluoromethyl)benzonitrile

C8H3F3IN — CID 66762150

IUPAC5-iodo-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)ccc1C(F)(F)F
InChIInChI=1S/C8H3F3IN/c9-8(10,11)7-2-1-6(12)3-5(7)4-13/h1-3H
InChIKeyNGOPCCNDQKYEKE-UHFFFAOYSA-N
MW297.02 g/mol
LogP3.18
Rot. Bonds

About 5-iodo-2-(trifluoromethyl)benzonitrile

5-iodo-2-(trifluoromethyl)benzonitrile (PubChem CID 66762150) has the molecular formula C8H3F3IN and a molecular weight of 297.02 g/mol. Its IUPAC name is 5-iodo-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-iodo-2-(trifluoromethyl)benzonitrile
PubChem CID66762150
Molecular FormulaC8H3F3IN
Molecular Weight297.02 g/mol
Exact Mass296.93
IUPAC Name5-iodo-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)ccc1C(F)(F)F
InChIInChI=1S/C8H3F3IN/c9-8(10,11)7-2-1-6(12)3-5(7)4-13/h1-3H
InChIKeyNGOPCCNDQKYEKE-UHFFFAOYSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.02
LogP ≤ 53.18
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 5-iodo-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-iodo-2-(trifluoromethyl)benzonitrile (CID 66762150) is 5-iodo-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-iodo-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-iodo-2-(trifluoromethyl)benzonitrile is N#Cc1cc(I)ccc1C(F)(F)F.
What is the InChIKey of 5-iodo-2-(trifluoromethyl)benzonitrile?
The InChIKey is NGOPCCNDQKYEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3IN/c9-8(10,11)7-2-1-6(12)3-5(7)4-13/h1-3H.
What are the key properties of 5-iodo-2-(trifluoromethyl)benzonitrile?
5-iodo-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.02 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).