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Molecule
2,2,3,3,4,4,4-Heptafluorobutylamine
CAS: 374-99-2 · C4H4F7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374-99-2
- Molecular Formula
- C4H4F7N
- Molecular Mass
- 199.07 g/mol
Identifiers
CAS Registry Number
374-99-2
SMILES
NCC(F)(F)C(F)(F)C(F)(F)F
InChI Key
WBGBQSRNXPVFDB-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2
Names and Synonyms
- 2,2,3,3,4,4,4-Heptafluorobutylamine Systematic Name
- 1-Butanamine, 2,2,3,3,4,4,4-heptafluoro- Synonym
- Butylamine, 2,2,3,3,4,4,4-heptafluoro- Synonym
- 2,2,3,3,4,4,4-Heptafluoro-1-butanamine Synonym
- 2,2,3,3,4,4,4-Heptafluorobutylamine Synonym
- 1H,1H-Heptafluorobutylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.07 g/mol | CAS Common Chemistry |
| 199.06899999999996 g/mol | RDKit | |
| 199.069 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.493 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 68 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WBGBQSRNXPVFDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,4-Heptafluorobutylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.778 | RDKit |
| Molar Refractivity | 25.003400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 199.023196668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 199.07 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
