Back to Search
Molecule
2-(4-Fluorophenyl)-5-[(5-Iodo-2-Methylphenyl)Methyl]Thiophene
CAS: 898566-17-1 · C18H14FIS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 898566-17-1
- Molecular Formula
- C18H14FIS
- Molecular Mass
- 408.28 g/mol
Identifiers
CAS Registry Number
898566-17-1
SMILES
Cc1ccc(I)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChI Key
MGXZKAYHSITHMW-UHFFFAOYSA-N
InChI
InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
Names and Synonyms
- 2-(4-Fluorophenyl)-5-[(5-Iodo-2-Methylphenyl)Methyl]Thiophene Synonym
- Thiophene, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]- Synonym
- 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene Synonym
- 2-(4-Fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene Synonym
- 5-(5-Iodo-2-methylbenzyl)-2-(4-fluorophenyl)thiophene Synonym
- 2-(5-Iodo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.28 g/mol | CAS Common Chemistry |
| 408.2790000000001 g/mol | RDKit | |
| 408.279 g/mol | RDKit | |
| 408.272 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2SC(=CC2)CC3=CC(I)=CC=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGXZKAYHSITHMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.0580200000000035 | RDKit |
| 6.058 | RDKit | |
| 5.49 | chempirical lib | |
| Molar Refractivity | 96.41500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 407.98449766799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 408.28 g/mol. Edit any field — others recompute live.
