Back to Search
Molecule
4-Fluoro-N-(1-Methylethyl)Benzenamine
CAS: 70441-63-3 · C9H12FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70441-63-3
- Molecular Formula
- C9H12FN
- Molecular Mass
- 153.20 g/mol
Identifiers
CAS Registry Number
70441-63-3
SMILES
CC(C)Nc1ccc(F)cc1
InChI Key
RMXBOQCXULAXBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
Names and Synonyms
- 4-Fluoro-N-(1-Methylethyl)Benzenamine Systematic Name
- Benzenamine, 4-fluoro-N-(1-methylethyl)- Synonym
- 4-Fluoro-N-(1-methylethyl)benzenamine Synonym
- 4-Fluoro-N-isopropylaniline Synonym
- N-Isopropyl-4-fluoroaniline Synonym
- N-(4-Fluorophenyl)isopropylamine Synonym
- N-(4-Fluorophenyl)-N-isopropylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.20 g/mol | CAS Common Chemistry |
| 153.2 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMXBOQCXULAXBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-N-(1-methylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.646000000000001 | RDKit |
| 2.646 | RDKit | |
| Molar Refractivity | 45.158700000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 153.095377604 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 = 153.20 g/mol. Edit any field — others recompute live.
