2-iodo-5-methyl-3-(trifluoromethyl)phenol

C8H6F3IO — CID 171835549

IUPAC2-iodo-5-methyl-3-(trifluoromethyl)phenol
SMILESCc1cc(O)c(I)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3IO/c1-4-2-5(8(9,10)11)7(12)6(13)3-4/h2-3,13H,1H3
InChIKeyBETWIUIIBWCFOE-UHFFFAOYSA-N
MW302.03 g/mol
LogP3.32
Rot. Bonds

About 2-iodo-5-methyl-3-(trifluoromethyl)phenol

2-iodo-5-methyl-3-(trifluoromethyl)phenol (PubChem CID 171835549) has the molecular formula C8H6F3IO and a molecular weight of 302.03 g/mol. Its IUPAC name is 2-iodo-5-methyl-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-iodo-5-methyl-3-(trifluoromethyl)phenol
PubChem CID171835549
Molecular FormulaC8H6F3IO
Molecular Weight302.03 g/mol
Exact Mass301.94
IUPAC Name2-iodo-5-methyl-3-(trifluoromethyl)phenol
SMILESCc1cc(O)c(I)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3IO/c1-4-2-5(8(9,10)11)7(12)6(13)3-4/h2-3,13H,1H3
InChIKeyBETWIUIIBWCFOE-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.03
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 2-iodo-5-methyl-3-(trifluoromethyl)phenol?
The IUPAC name of 2-iodo-5-methyl-3-(trifluoromethyl)phenol (CID 171835549) is 2-iodo-5-methyl-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-iodo-5-methyl-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-iodo-5-methyl-3-(trifluoromethyl)phenol is Cc1cc(O)c(I)c(C(F)(F)F)c1.
What is the InChIKey of 2-iodo-5-methyl-3-(trifluoromethyl)phenol?
The InChIKey is BETWIUIIBWCFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO/c1-4-2-5(8(9,10)11)7(12)6(13)3-4/h2-3,13H,1H3.
What are the key properties of 2-iodo-5-methyl-3-(trifluoromethyl)phenol?
2-iodo-5-methyl-3-(trifluoromethyl)phenol has a molecular weight of 302.03 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-methyl-3-(trifluoromethyl)phenol is sourced from PubChem (CID 171835549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).