5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene

C8H5F4IO — CID 99769948

IUPAC5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1c(I)cc(F)cc1C(F)(F)F
InChIInChI=1S/C8H5F4IO/c1-14-7-5(8(10,11)12)2-4(9)3-6(7)13/h2-3H,1H3
InChIKeyAMXKDSWLOGNIRN-UHFFFAOYSA-N
MW320.02 g/mol
LogP3.46
Rot. Bonds1

About 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene

5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene (PubChem CID 99769948) has the molecular formula C8H5F4IO and a molecular weight of 320.02 g/mol. Its IUPAC name is 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene
PubChem CID99769948
Molecular FormulaC8H5F4IO
Molecular Weight320.02 g/mol
Exact Mass319.93
IUPAC Name5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1c(I)cc(F)cc1C(F)(F)F
InChIInChI=1S/C8H5F4IO/c1-14-7-5(8(10,11)12)2-4(9)3-6(7)13/h2-3H,1H3
InChIKeyAMXKDSWLOGNIRN-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 53.46
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-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene (CID 99769948) is 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene is COc1c(I)cc(F)cc1C(F)(F)F.
What is the InChIKey of 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene?
The InChIKey is AMXKDSWLOGNIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4IO/c1-14-7-5(8(10,11)12)2-4(9)3-6(7)13/h2-3H,1H3.
What are the key properties of 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene?
5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene has a molecular weight of 320.02 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-iodo-2-methoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 99769948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).