3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile

C7H8F4N2 — CID 143050437

IUPAC3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile
SMILESCC1(NCCC#N)C(F)(F)C1(F)F
InChIInChI=1S/C7H8F4N2/c1-5(13-4-2-3-12)6(8,9)7(5,10)11/h13H,2,4H2,1H3
InChIKeyCBHDDRVZCRKCMP-UHFFFAOYSA-N
MW196.15 g/mol
LogP1.53
Rot. Bonds3

About 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile

3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile (PubChem CID 143050437) has the molecular formula C7H8F4N2 and a molecular weight of 196.15 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile
PubChem CID143050437
Molecular FormulaC7H8F4N2
Molecular Weight196.15 g/mol
Exact Mass196.06
IUPAC Name3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile
SMILESCC1(NCCC#N)C(F)(F)C1(F)F
InChIInChI=1S/C7H8F4N2/c1-5(13-4-2-3-12)6(8,9)7(5,10)11/h13H,2,4H2,1H3
InChIKeyCBHDDRVZCRKCMP-UHFFFAOYSA-N
XLogP1.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile?
The IUPAC name of 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile (CID 143050437) is 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile?
The canonical SMILES for 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile is CC1(NCCC#N)C(F)(F)C1(F)F.
What is the InChIKey of 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile?
The InChIKey is CBHDDRVZCRKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4N2/c1-5(13-4-2-3-12)6(8,9)7(5,10)11/h13H,2,4H2,1H3.
What are the key properties of 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile?
3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile has a molecular weight of 196.15 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetrafluoro-1-methylcyclopropyl)amino]propanenitrile is sourced from PubChem (CID 143050437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).