4-iodo-1-methoxy-2-(trifluoromethoxy)benzene

C8H6F3IO2 — CID 68685486

IUPAC4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
SMILESCOc1ccc(I)cc1OC(F)(F)F
InChIInChI=1S/C8H6F3IO2/c1-13-6-3-2-5(12)4-7(6)14-8(9,10)11/h2-4H,1H3
InChIKeyKQGAFAFOWOZSAD-UHFFFAOYSA-N
MW318.03 g/mol
LogP3.20
Rot. Bonds2

About 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene

4-iodo-1-methoxy-2-(trifluoromethoxy)benzene (PubChem CID 68685486) has the molecular formula C8H6F3IO2 and a molecular weight of 318.03 g/mol. Its IUPAC name is 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
PubChem CID68685486
Molecular FormulaC8H6F3IO2
Molecular Weight318.03 g/mol
Exact Mass317.94
IUPAC Name4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
SMILESCOc1ccc(I)cc1OC(F)(F)F
InChIInChI=1S/C8H6F3IO2/c1-13-6-3-2-5(12)4-7(6)14-8(9,10)11/h2-4H,1H3
InChIKeyKQGAFAFOWOZSAD-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.03
LogP ≤ 53.20
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

1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
1,4-diiodo-2-(trifluoromethoxy)benzene
CID 146764437
4-methoxy-3-(trifluoromethoxy)phenol
CID 67275723
4-iodo-2-(trifluoromethoxy)phenol
CID 151053566
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
1-fluoro-4-iodo-2-methoxybenzene
CID 26598241
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
5-iodo-2-(trifluoromethoxy)benzonitrile
CID 121228614
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
CID 170997750
4-iodo-1-(4-iodo-2-methoxyphenyl)-2-methoxybenzene
CID 86019037
1,4-diiodo-2-methoxybenzene
CID 23154690

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene (CID 68685486) is 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene is COc1ccc(I)cc1OC(F)(F)F.
What is the InChIKey of 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene?
The InChIKey is KQGAFAFOWOZSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO2/c1-13-6-3-2-5(12)4-7(6)14-8(9,10)11/h2-4H,1H3.
What are the key properties of 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene?
4-iodo-1-methoxy-2-(trifluoromethoxy)benzene has a molecular weight of 318.03 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methoxy-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 68685486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).