3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile

C9H14F3NO — CID 103368270

IUPAC3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile
SMILESCC(C)CCOCC(C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-7(2)3-4-14-6-8(5-13)9(10,11)12/h7-8H,3-4,6H2,1-2H3
InChIKeyIZAICQDWPAZOAT-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.75
Rot. Bonds5

About 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile

3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile (PubChem CID 103368270) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile
PubChem CID103368270
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile
SMILESCC(C)CCOCC(C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-7(2)3-4-14-6-8(5-13)9(10,11)12/h7-8H,3-4,6H2,1-2H3
InChIKeyIZAICQDWPAZOAT-UHFFFAOYSA-N
XLogP2.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Methylbutoxy)propanenitrile
CID 13416556
2-(2,2-Difluoro-3,3-dimethylbutoxy)acetonitrile
CID 58044594
3,3-Difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride
CID 91257230
2-(2,2-Difluoro-3-methylbutoxy)acetonitrile
CID 122450414
4-(2,2-Difluoroethoxy)-2-methylbutanenitrile
CID 176101480
2-Methyl-4-(2,2,2-trifluoroethoxy)butanenitrile
CID 176101483
2,3-Dimethyl-2-(trifluoromethoxymethyl)butanenitrile
CID 177368983
2-Methyl-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 43174863
2-Methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile
CID 43367485
2,2-Dimethyl-4-(2,2,2-trifluoroethoxy)butanenitrile
CID 65256593
4-(2,2-Difluoroethoxy)-2,2-dimethylbutanenitrile
CID 82003861
2,2-Dimethyl-4-(4,4,4-trifluorobutoxy)butanenitrile
CID 82789274

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile (CID 103368270) is 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile is CC(C)CCOCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile?
The InChIKey is IZAICQDWPAZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-7(2)3-4-14-6-8(5-13)9(10,11)12/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile?
3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile has a molecular weight of 209.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methylbutoxymethyl)propanenitrile is sourced from PubChem (CID 103368270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).