4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol

C28H21FI2N2O2 — CID 162102831

IUPAC4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol
SMILESCc1cc(O)ccc1I.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(Oc2ccc(I)c(C)c2)cc1
InChIInChI=1S/C14H10INO.C7H4FN.C7H7IO/c1-10-9-13(7-8-14(10)15)17-12-5-3-11(16-2)4-6-12;8-7-3-1-6(5-9)2-4-7;1-5-4-6(9)2-3-7(5)8/h3-9H,1H3;1-4H;2-4,9H,1H3
InChIKeyZFCPPMFBRYIGDH-UHFFFAOYSA-N
MW690.29 g/mol
LogP8.95
Rot. Bonds2

About 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol

4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol (PubChem CID 162102831) has the molecular formula C28H21FI2N2O2 and a molecular weight of 690.29 g/mol. Its IUPAC name is 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol.

Molecular Properties

Compound Name4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol
PubChem CID162102831
Molecular FormulaC28H21FI2N2O2
Molecular Weight690.29 g/mol
Exact Mass689.97
IUPAC Name4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol
SMILESCc1cc(O)ccc1I.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(Oc2ccc(I)c(C)c2)cc1
InChIInChI=1S/C14H10INO.C7H4FN.C7H7IO/c1-10-9-13(7-8-14(10)15)17-12-5-3-11(16-2)4-6-12;8-7-3-1-6(5-9)2-4-7;1-5-4-6(9)2-3-7(5)8/h3-9H,1H3;1-4H;2-4,9H,1H3
InChIKeyZFCPPMFBRYIGDH-UHFFFAOYSA-N
XLogP8.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.29
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol 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

4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522
4-(3-fluoro-4-methylphenoxy)benzonitrile
CID 107169205
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
4-(4-chloro-3-iodophenoxy)benzonitrile
CID 59601645
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[(4-fluorophenoxy)methyl]-3-methylphenol
CID 117219687
4-(3-iodophenoxy)benzonitrile
CID 43137980
4-(4-cyanophenoxy)-2-methylbenzenesulfonamide
CID 43436544
[2-[4,6-bis[4-fluoro-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-5-methylphenyl]methanol;4-[4-[4-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-6-[2-(hydroxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]benzonitrile;bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid;bis(1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole);dihydrate
CID 161027107
2-[[4-(4-cyanophenoxy)phenyl]carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49280558
4-(2,5-difluorophenoxy)benzonitrile
CID 63269334
[2-[4,6-bis[4-fluoro-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-5-methylphenyl]methanol;[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid;4-[4-[4-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-6-[2-(hydroxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]benzonitrile;bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid;bis(1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole);dihydrate
CID 158506585

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol?
The IUPAC name of 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol (CID 162102831) is 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol.
What is the SMILES notation for 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol?
The canonical SMILES for 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol is Cc1cc(O)ccc1I.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(Oc2ccc(I)c(C)c2)cc1.
What is the InChIKey of 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol?
The InChIKey is ZFCPPMFBRYIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO.C7H4FN.C7H7IO/c1-10-9-13(7-8-14(10)15)17-12-5-3-11(16-2)4-6-12;8-7-3-1-6(5-9)2-4-7;1-5-4-6(9)2-3-7(5)8/h3-9H,1H3;1-4H;2-4,9H,1H3.
What are the key properties of 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol?
4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol has a molecular weight of 690.29 g/mol, XLogP of 8.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzonitrile;1-iodo-4-(4-isocyanophenoxy)-2-methylbenzene;4-iodo-3-methylphenol is sourced from PubChem (CID 162102831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).