3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile

C6H7F4N — CID 105433992

IUPAC3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)C(F)C(F)(F)F
InChIInChI=1S/C6H7F4N/c1-5(2,3-11)4(7)6(8,9)10/h4H,1-2H3
InChIKeyDLSRRYHFMGCKCV-UHFFFAOYSA-N
MW169.12 g/mol
LogP2.44
Rot. Bonds1

About 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile

3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile (PubChem CID 105433992) has the molecular formula C6H7F4N and a molecular weight of 169.12 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile
PubChem CID105433992
Molecular FormulaC6H7F4N
Molecular Weight169.12 g/mol
Exact Mass169.05
IUPAC Name3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)C(F)C(F)(F)F
InChIInChI=1S/C6H7F4N/c1-5(2,3-11)4(7)6(8,9)10/h4H,1-2H3
InChIKeyDLSRRYHFMGCKCV-UHFFFAOYSA-N
XLogP2.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.12
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile?
The IUPAC name of 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile (CID 105433992) is 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile.
What is the SMILES notation for 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile?
The canonical SMILES for 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile is CC(C)(C#N)C(F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile?
The InChIKey is DLSRRYHFMGCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4N/c1-5(2,3-11)4(7)6(8,9)10/h4H,1-2H3.
What are the key properties of 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile?
3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile has a molecular weight of 169.12 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-2,2-dimethylbutanenitrile is sourced from PubChem (CID 105433992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).