3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol

C13H8ClF3I2O2 — CID 174815972

IUPAC3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1I.Oc1cccc(Cl)c1I
InChIInChI=1S/C7H4F3IO.C6H4ClIO/c8-7(9,10)4-1-2-6(12)5(11)3-4;7-4-2-1-3-5(9)6(4)8/h1-3,12H;1-3,9H
InChIKeyIEWAOHXGXFHEQM-UHFFFAOYSA-N
MW542.46 g/mol
LogP5.67
Rot. Bonds

About 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol

3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol (PubChem CID 174815972) has the molecular formula C13H8ClF3I2O2 and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol
PubChem CID174815972
Molecular FormulaC13H8ClF3I2O2
Molecular Weight542.46 g/mol
Exact Mass541.83
IUPAC Name3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1I.Oc1cccc(Cl)c1I
InChIInChI=1S/C7H4F3IO.C6H4ClIO/c8-7(9,10)4-1-2-6(12)5(11)3-4;7-4-2-1-3-5(9)6(4)8/h1-3,12H;1-3,9H
InChIKeyIEWAOHXGXFHEQM-UHFFFAOYSA-N
XLogP5.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(trifluoromethyl)phenol
CID 2736603
2-chloro-1-iodo-4-(trifluoromethyl)benzene
CID 2736612
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
3-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 114318204
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
1,2-dichloro-3-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 118815271
2-sulfanyl-5-(trifluoromethyl)phenol
CID 130035062
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
CID 68547080
CID 68547080
4-chloro-2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenol
CID 13076846
1-N-(2,3-dichlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067483

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol?
The IUPAC name of 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol (CID 174815972) is 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol.
What is the SMILES notation for 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol?
The canonical SMILES for 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1I.Oc1cccc(Cl)c1I.
What is the InChIKey of 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol?
The InChIKey is IEWAOHXGXFHEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IO.C6H4ClIO/c8-7(9,10)4-1-2-6(12)5(11)3-4;7-4-2-1-3-5(9)6(4)8/h1-3,12H;1-3,9H.
What are the key properties of 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol?
3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol has a molecular weight of 542.46 g/mol, XLogP of 5.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodophenol;2-iodo-4-(trifluoromethyl)phenol is sourced from PubChem (CID 174815972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).