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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
Names and Synonyms:
4-Fluoro-N-(1-Methylethyl)Benzenamine
Benzenamine, 4-fluoro-N-(1-methylethyl)-
4-Fluoro-N-(1-methylethyl)benzenamine
4-Fluoro-N-isopropylaniline
N-Isopropyl-4-fluoroaniline
N-(4-Fluorophenyl)isopropylamine
N-(4-Fluorophenyl)-N-isopropylamine
Identifiers:
SMILES:
CC(C)Nc1ccc(F)cc1
InChI:
InChI=1S/C9H12FN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.20 g/mol | CAS Common Chemistry |
| 153.2 g/mol | RDKit | |
| 153.095377604 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 |
| Molar Refractivity | 45.158700000000024 | RDKit |
