2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene

C13H7FINS — CID 154936484

IUPAC2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene
SMILESFc1cc(I)ccc1-c1ccc(N=C=S)cc1
InChIInChI=1S/C13H7FINS/c14-13-7-10(15)3-6-12(13)9-1-4-11(5-2-9)16-8-17/h1-7H
InChIKeyMUGCRVPWIXWWCK-UHFFFAOYSA-N
MW355.18 g/mol
LogP4.83
Rot. Bonds2

About 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene

2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene (PubChem CID 154936484) has the molecular formula C13H7FINS and a molecular weight of 355.18 g/mol. Its IUPAC name is 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene
PubChem CID154936484
Molecular FormulaC13H7FINS
Molecular Weight355.18 g/mol
Exact Mass354.93
IUPAC Name2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene
SMILESFc1cc(I)ccc1-c1ccc(N=C=S)cc1
InChIInChI=1S/C13H7FINS/c14-13-7-10(15)3-6-12(13)9-1-4-11(5-2-9)16-8-17/h1-7H
InChIKeyMUGCRVPWIXWWCK-UHFFFAOYSA-N
XLogP4.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)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-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene
CID 154936495
2-fluoro-1-[3-fluoro-4-(4-fluorophenyl)phenyl]-4-iodobenzene
CID 70907482
2-fluoro-1-(4-iodophenyl)-4-(4-methylphenyl)benzene
CID 130468833
2-fluoro-4-isothiocyanato-1-[4-[1-(4-propylphenyl)ethyl]phenyl]benzene
CID 88866150
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
2-fluoro-4-iodo-1-(4-propylphenyl)benzene
CID 150911795
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054376
2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene
CID 118625260
2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene
CID 163576043
1,2-difluoro-4-iodobenzene
CID 2724444

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene?
The IUPAC name of 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene (CID 154936484) is 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene?
The canonical SMILES for 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene is Fc1cc(I)ccc1-c1ccc(N=C=S)cc1.
What is the InChIKey of 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene?
The InChIKey is MUGCRVPWIXWWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FINS/c14-13-7-10(15)3-6-12(13)9-1-4-11(5-2-9)16-8-17/h1-7H.
What are the key properties of 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene?
2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene has a molecular weight of 355.18 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 154936484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).