2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile

C7H9F4NO — CID 43367485

IUPAC2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile
SMILESCC(C#N)COCC(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO/c1-5(2-12)3-13-4-7(10,11)6(8)9/h5-6H,3-4H2,1H3
InChIKeyCAPXSPIHFCFDET-UHFFFAOYSA-N
MW199.15 g/mol
LogP2.06
Rot. Bonds5

About 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile

2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile (PubChem CID 43367485) has the molecular formula C7H9F4NO and a molecular weight of 199.15 g/mol. Its IUPAC name is 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile
PubChem CID43367485
Molecular FormulaC7H9F4NO
Molecular Weight199.15 g/mol
Exact Mass199.06
IUPAC Name2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile
SMILESCC(C#N)COCC(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO/c1-5(2-12)3-13-4-7(10,11)6(8)9/h5-6H,3-4H2,1H3
InChIKeyCAPXSPIHFCFDET-UHFFFAOYSA-N
XLogP2.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile?
The IUPAC name of 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile (CID 43367485) is 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile?
The canonical SMILES for 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile is CC(C#N)COCC(F)(F)C(F)F.
What is the InChIKey of 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile?
The InChIKey is CAPXSPIHFCFDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO/c1-5(2-12)3-13-4-7(10,11)6(8)9/h5-6H,3-4H2,1H3.
What are the key properties of 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile?
2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile has a molecular weight of 199.15 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile is sourced from PubChem (CID 43367485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).