5-iodo-2-(trifluoromethoxy)benzonitrile

C8H3F3INO — CID 121228614

IUPAC5-iodo-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(I)ccc1OC(F)(F)F
InChIInChI=1S/C8H3F3INO/c9-8(10,11)14-7-2-1-6(12)3-5(7)4-13/h1-3H
InChIKeyHHJWNOZLGZDWKD-UHFFFAOYSA-N
MW313.02 g/mol
LogP3.06
Rot. Bonds1

About 5-iodo-2-(trifluoromethoxy)benzonitrile

5-iodo-2-(trifluoromethoxy)benzonitrile (PubChem CID 121228614) has the molecular formula C8H3F3INO and a molecular weight of 313.02 g/mol. Its IUPAC name is 5-iodo-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-iodo-2-(trifluoromethoxy)benzonitrile
PubChem CID121228614
Molecular FormulaC8H3F3INO
Molecular Weight313.02 g/mol
Exact Mass312.92
IUPAC Name5-iodo-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(I)ccc1OC(F)(F)F
InChIInChI=1S/C8H3F3INO/c9-8(10,11)14-7-2-1-6(12)3-5(7)4-13/h1-3H
InChIKeyHHJWNOZLGZDWKD-UHFFFAOYSA-N
XLogP3.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 90656956
5-iodo-2-(trifluoromethyl)benzonitrile
CID 66762150
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
1,4-diiodo-2-(trifluoromethoxy)benzene
CID 146764437
4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
CID 68685486
4-iodo-2-(trifluoromethoxy)phenol
CID 151053566
1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
CID 170997750
2,4-diiodobenzonitrile
CID 11199048
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
6-bromo-2-iodo-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 119023064
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
CID 167125556

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 5-iodo-2-(trifluoromethoxy)benzonitrile (CID 121228614) is 5-iodo-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 5-iodo-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 5-iodo-2-(trifluoromethoxy)benzonitrile is N#Cc1cc(I)ccc1OC(F)(F)F.
What is the InChIKey of 5-iodo-2-(trifluoromethoxy)benzonitrile?
The InChIKey is HHJWNOZLGZDWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3INO/c9-8(10,11)14-7-2-1-6(12)3-5(7)4-13/h1-3H.
What are the key properties of 5-iodo-2-(trifluoromethoxy)benzonitrile?
5-iodo-2-(trifluoromethoxy)benzonitrile has a molecular weight of 313.02 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 121228614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).