2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol

C16H12F6INO — CID 126763633

IUPAC2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H12F6INO/c1-8-2-12(23)3-9(14(8)25)7-24-13-5-10(15(17,18)19)4-11(6-13)16(20,21)22/h2-6,24-25H,7H2,1H3
InChIKeyZVJRPVQVJSQEBO-UHFFFAOYSA-N
MW475.17 g/mol
LogP5.95
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol

2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol (PubChem CID 126763633) has the molecular formula C16H12F6INO and a molecular weight of 475.17 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol
PubChem CID126763633
Molecular FormulaC16H12F6INO
Molecular Weight475.17 g/mol
Exact Mass474.99
IUPAC Name2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H12F6INO/c1-8-2-12(23)3-9(14(8)25)7-24-13-5-10(15(17,18)19)4-11(6-13)16(20,21)22/h2-6,24-25H,7H2,1H3
InChIKeyZVJRPVQVJSQEBO-UHFFFAOYSA-N
XLogP5.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.17
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-4-iodo-6-methylphenol
CID 74655415
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-6-fluorophenol
CID 115951715
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
4-tert-butyl-2-[(hydroxyamino)methyl]-6-methylphenol;hydrochloride
CID 20553836
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
2-methyl-6-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 115951717
2-[(4-fluoroanilino)methyl]-4-iodo-6-methoxyphenol
CID 4279006
2,4-dimethyl-6-[[2-(trifluoromethyl)anilino]methyl]phenol
CID 70822632
2-(2-aminopropyl)-4-iodo-6-methylphenol
CID 14265625
2-[[3-bromo-5-(trifluoromethyl)anilino]methyl]-4-fluorophenol
CID 107694465

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol (CID 126763633) is 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol is Cc1cc(I)cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol?
The InChIKey is ZVJRPVQVJSQEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6INO/c1-8-2-12(23)3-9(14(8)25)7-24-13-5-10(15(17,18)19)4-11(6-13)16(20,21)22/h2-6,24-25H,7H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol?
2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol has a molecular weight of 475.17 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)anilino]methyl]-4-iodo-6-methylphenol is sourced from PubChem (CID 126763633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).