4,4,4-trifluoro-3-methoxybutanenitrile

C5H6F3NO — CID 130737330

IUPAC4,4,4-trifluoro-3-methoxybutanenitrile
SMILESCOC(CC#N)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-10-4(2-3-9)5(6,7)8/h4H,2H2,1H3
InChIKeyDMHPKKWULZSUAD-UHFFFAOYSA-N
MW153.10 g/mol
LogP1.48
Rot. Bonds2

About 4,4,4-trifluoro-3-methoxybutanenitrile

4,4,4-trifluoro-3-methoxybutanenitrile (PubChem CID 130737330) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methoxybutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methoxybutanenitrile
PubChem CID130737330
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name4,4,4-trifluoro-3-methoxybutanenitrile
SMILESCOC(CC#N)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-10-4(2-3-9)5(6,7)8/h4H,2H2,1H3
InChIKeyDMHPKKWULZSUAD-UHFFFAOYSA-N
XLogP1.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methoxybutanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-methoxybutanenitrile (CID 130737330) is 4,4,4-trifluoro-3-methoxybutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-methoxybutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-methoxybutanenitrile is COC(CC#N)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methoxybutanenitrile?
The InChIKey is DMHPKKWULZSUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-10-4(2-3-9)5(6,7)8/h4H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methoxybutanenitrile?
4,4,4-trifluoro-3-methoxybutanenitrile has a molecular weight of 153.10 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methoxybutanenitrile is sourced from PubChem (CID 130737330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).