2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene

C9H8F3IO — CID 156598259

IUPAC2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(OCC(F)(F)F)cc1I
InChIInChI=1S/C9H8F3IO/c1-6-2-3-7(4-8(6)13)14-5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyFJRFFXROJNYWCV-UHFFFAOYSA-N
MW316.06 g/mol
LogP3.54
Rot. Bonds2

About 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene

2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 156598259) has the molecular formula C9H8F3IO and a molecular weight of 316.06 g/mol. Its IUPAC name is 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID156598259
Molecular FormulaC9H8F3IO
Molecular Weight316.06 g/mol
Exact Mass315.96
IUPAC Name2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(OCC(F)(F)F)cc1I
InChIInChI=1S/C9H8F3IO/c1-6-2-3-7(4-8(6)13)14-5-9(10,11)12/h2-4H,5H2,1H3
InChIKeyFJRFFXROJNYWCV-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
2-iodo-1-methyl-4-(trifluoromethoxy)benzene
CID 146710880
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
2-(2,2,2-trifluoroethoxy)naphthalene
CID 21269180
5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole
CID 145346706
1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene
CID 119093818
2-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethylcarbamic acid
CID 150441026
3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
CID 168595342
2-propyl-4-(2,2,2-trifluoroethoxy)phenol
CID 22737353
3-methyl-7-(2,2,2-trifluoroethoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 59257929
trifluoro-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]boranuide
CID 63677265
4-(2-methoxyethoxy)-1-methyl-2-(trifluoromethyl)benzene
CID 20785482

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene (CID 156598259) is 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene is Cc1ccc(OCC(F)(F)F)cc1I.
What is the InChIKey of 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is FJRFFXROJNYWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO/c1-6-2-3-7(4-8(6)13)14-5-9(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene?
2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 316.06 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 156598259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).