2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile

C9H13F5N2 — CID 20825451

IUPAC2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile
SMILESCC(C)(C)NC(C#N)CC(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5N2/c1-7(2,3)16-6(5-15)4-8(10,11)9(12,13)14/h6,16H,4H2,1-3H3
InChIKeyAONSVAZMJSVHGU-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.85
Rot. Bonds3

About 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile

2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile (PubChem CID 20825451) has the molecular formula C9H13F5N2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile
PubChem CID20825451
Molecular FormulaC9H13F5N2
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Name2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile
SMILESCC(C)(C)NC(C#N)CC(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5N2/c1-7(2,3)16-6(5-15)4-8(10,11)9(12,13)14/h6,16H,4H2,1-3H3
InChIKeyAONSVAZMJSVHGU-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 57313657
2-(2,2,2-Trifluoroethylamino)butanenitrile
CID 60997695
N-tert-butyl-1,1,1,5,5,5-hexafluoropentan-3-amine
CID 117840613
4,4,4-Trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 118103351
4,4,4-Trifluoro-3-(propan-2-ylamino)butanenitrile
CID 140629511
3-(Propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane
CID 143050352
1-[[(2S)-2-amino-4,4-difluoropentyl]amino]cyclopropane-1-carbonitrile
CID 151771891
3-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 43368798
3-(2,2,2-Trifluoroethylamino)butanenitrile
CID 60914311
2-Ethyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 60997464
2-(2,2,2-Trifluoroethylamino)heptanenitrile
CID 60997568
2-Methyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
CID 60997936

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile?
The IUPAC name of 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile (CID 20825451) is 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile?
The canonical SMILES for 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile is CC(C)(C)NC(C#N)CC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile?
The InChIKey is AONSVAZMJSVHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5N2/c1-7(2,3)16-6(5-15)4-8(10,11)9(12,13)14/h6,16H,4H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile?
2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile has a molecular weight of 244.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4,4,5,5,5-pentafluoropentanenitrile is sourced from PubChem (CID 20825451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).