3-(4,4,4-trifluorobutoxy)propanenitrile

C7H10F3NO — CID 82788617

IUPAC3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESN#CCCOCCCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c8-7(9,10)3-1-5-12-6-2-4-11/h1-3,5-6H2
InChIKeyMFCBJUKZYMGSEK-UHFFFAOYSA-N
MW181.16 g/mol
LogP2.26
Rot. Bonds5

About 3-(4,4,4-trifluorobutoxy)propanenitrile

3-(4,4,4-trifluorobutoxy)propanenitrile (PubChem CID 82788617) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)propanenitrile.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)propanenitrile
PubChem CID82788617
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name3-(4,4,4-trifluorobutoxy)propanenitrile
SMILESN#CCCOCCCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c8-7(9,10)3-1-5-12-6-2-4-11/h1-3,5-6H2
InChIKeyMFCBJUKZYMGSEK-UHFFFAOYSA-N
XLogP2.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 52.26
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

1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
2-amino-4-(4,4,4-trifluorobutoxy)butanenitrile
CID 82789680
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide
CID 82788775
2-amino-2-methyl-6-(4,4,4-trifluorobutoxy)hexanenitrile
CID 82789516
3-(2,2,3-trifluoropropoxy)propanenitrile
CID 177253506
3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
CID 11320859
2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethanol
CID 162536878
2-amino-2-cyclopropyl-3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82789681
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutoxy)propanenitrile?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)propanenitrile (CID 82788617) is 3-(4,4,4-trifluorobutoxy)propanenitrile.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)propanenitrile?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)propanenitrile is N#CCCOCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)propanenitrile?
The InChIKey is MFCBJUKZYMGSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c8-7(9,10)3-1-5-12-6-2-4-11/h1-3,5-6H2.
What are the key properties of 3-(4,4,4-trifluorobutoxy)propanenitrile?
3-(4,4,4-trifluorobutoxy)propanenitrile has a molecular weight of 181.16 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutoxy)propanenitrile is sourced from PubChem (CID 82788617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).