1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene

C17H13ClFNS — CID 175279690

IUPAC1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene
SMILESFC(Cl)Cc1ccc(C=Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H13ClFNS/c18-17(19)11-15-5-3-13(4-6-15)1-2-14-7-9-16(10-8-14)20-12-21/h1-10,17H,11H2
InChIKeyUAQPRQIPVZMQMK-UHFFFAOYSA-N
MW317.82 g/mol
LogP5.67
Rot. Bonds5

About 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene

1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene (PubChem CID 175279690) has the molecular formula C17H13ClFNS and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene
PubChem CID175279690
Molecular FormulaC17H13ClFNS
Molecular Weight317.82 g/mol
Exact Mass317.04
IUPAC Name1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene
SMILESFC(Cl)Cc1ccc(C=Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H13ClFNS/c18-17(19)11-15-5-3-13(4-6-15)1-2-14-7-9-16(10-8-14)20-12-21/h1-10,17H,11H2
InChIKeyUAQPRQIPVZMQMK-UHFFFAOYSA-N
XLogP5.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.82
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]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

3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
CID 169473609
1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
CID 137390617
3,3-difluoro-1-[(4-isothiocyanatophenyl)methyl]azetidine
CID 165175448
1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
CID 22152659
1-(azidomethyl)-4-isothiocyanatobenzene
CID 151143822
1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene
CID 126715966
3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
CID 175526502
1-ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine
CID 22040836
1-chloro-4-[(E)-2-[4-(2-fluoro-2-phenylethyl)phenyl]ethenyl]benzene
CID 21052449
2-fluoro-1-[2-[4-(4-isothiocyanatophenyl)phenyl]ethyl]-4-methylbenzene
CID 163576043
4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid
CID 173275120
1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 19885393

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene?
The IUPAC name of 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene (CID 175279690) is 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene.
What is the SMILES notation for 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene?
The canonical SMILES for 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene is FC(Cl)Cc1ccc(C=Cc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene?
The InChIKey is UAQPRQIPVZMQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNS/c18-17(19)11-15-5-3-13(4-6-15)1-2-14-7-9-16(10-8-14)20-12-21/h1-10,17H,11H2.
What are the key properties of 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene?
1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene has a molecular weight of 317.82 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene is sourced from PubChem (CID 175279690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).