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

C8H6F3IO — CID 146710880

IUPAC2-iodo-1-methyl-4-(trifluoromethoxy)benzene
SMILESCc1ccc(OC(F)(F)F)cc1I
InChIInChI=1S/C8H6F3IO/c1-5-2-3-6(4-7(5)12)13-8(9,10)11/h2-4H,1H3
InChIKeyRBLKOPMRAQULAV-UHFFFAOYSA-N
MW302.03 g/mol
LogP3.50
Rot. Bonds1

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

2-iodo-1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 146710880) has the molecular formula C8H6F3IO and a molecular weight of 302.03 g/mol. Its IUPAC name is 2-iodo-1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-iodo-1-methyl-4-(trifluoromethoxy)benzene
PubChem CID146710880
Molecular FormulaC8H6F3IO
Molecular Weight302.03 g/mol
Exact Mass301.94
IUPAC Name2-iodo-1-methyl-4-(trifluoromethoxy)benzene
SMILESCc1ccc(OC(F)(F)F)cc1I
InChIInChI=1S/C8H6F3IO/c1-5-2-3-6(4-7(5)12)13-8(9,10)11/h2-4H,1H3
InChIKeyRBLKOPMRAQULAV-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.03
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-iodo-1-methyl-4-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-iodo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 156598259
1-iodo-2-methoxy-4-(trifluoromethoxy)benzene
CID 53415972
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
2-iodo-N,N-dimethyl-5-(trifluoromethoxy)aniline
CID 118830517
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene
CID 144502130
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
[2-iodo-5-(trifluoromethoxy)phenyl]hydrazine
CID 118852597
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
1-methyl-7-(trifluoromethoxy)naphthalene
CID 118830496

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-iodo-1-methyl-4-(trifluoromethoxy)benzene (CID 146710880) is 2-iodo-1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-iodo-1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-iodo-1-methyl-4-(trifluoromethoxy)benzene is Cc1ccc(OC(F)(F)F)cc1I.
What is the InChIKey of 2-iodo-1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is RBLKOPMRAQULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO/c1-5-2-3-6(4-7(5)12)13-8(9,10)11/h2-4H,1H3.
What are the key properties of 2-iodo-1-methyl-4-(trifluoromethoxy)benzene?
2-iodo-1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 302.03 g/mol, XLogP of 3.50, 1 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-(trifluoromethoxy)benzene is sourced from PubChem (CID 146710880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).