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Molecule
Flutrimazole
CAS: 119006-77-8 · C22H16F2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119006-77-8
- Molecular Formula
- C22H16F2N2
- Molecular Mass
- 346.38 g/mol
Identifiers
CAS Registry Number
119006-77-8
SMILES
Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChI Key
QHMWCHQXCUNUAK-UHFFFAOYSA-N
InChI
InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H
Names and Synonyms
- Flutrimazole Common Name
- 1H-Imidazole, 1-[(2-fluorophenyl)(4-fluorophenyl)phenylmethyl]- Synonym
- 1-[(2-Fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole Synonym
- Flutrimazole Synonym
- UR 4056 Synonym
- 1-[(2-Fluorophenyl)-(4-fluorophenyl)-phenylmethyl]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.38 g/mol | CAS Common Chemistry |
| 346.38000000000005 g/mol | RDKit | |
| 347.388 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)C(C=2C=CC=CC2)(C=3C=CC=CC3F)N4C=NC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=QHMWCHQXCUNUAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-167 °C | CAS Common Chemistry |
| Name | Flutrimazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 5.001500000000004 | RDKit |
| 5.0015 | RDKit | |
| Molar Refractivity | 96.74900000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| Exact Mass | 346.128154952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 346.38 g/mol. Edit any field — others recompute live.
