1,1,1-trifluoro-4-methoxybutane

C5H9F3O — CID 21130196

IUPAC1,1,1-trifluoro-4-methoxybutane
SMILESCOCCCC(F)(F)F
InChIInChI=1S/C5H9F3O/c1-9-4-2-3-5(6,7)8/h2-4H2,1H3
InChIKeyWQRALFRUGNGPHV-UHFFFAOYSA-N
MW142.12 g/mol
LogP1.98
Rot. Bonds3

About 1,1,1-trifluoro-4-methoxybutane

1,1,1-trifluoro-4-methoxybutane (PubChem CID 21130196) has the molecular formula C5H9F3O and a molecular weight of 142.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxybutane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxybutane
PubChem CID21130196
Molecular FormulaC5H9F3O
Molecular Weight142.12 g/mol
Exact Mass142.06
IUPAC Name1,1,1-trifluoro-4-methoxybutane
SMILESCOCCCC(F)(F)F
InChIInChI=1S/C5H9F3O/c1-9-4-2-3-5(6,7)8/h2-4H2,1H3
InChIKeyWQRALFRUGNGPHV-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethoxynonafluorobutane
CID 206000
n-Butyl 1,1,2,2-tetrafluoroethyl ether
CID 9659
1,1,2,2-Tetrafluoro-3-methoxypropane
CID 2783340
Methyl 2H,2H-perfluorobutyl ether
CID 17914188
1,1,1,2,2,3,3,4,4-Nonafluoro-4-propoxybutane
CID 22670037
4-(1,1-Difluoroethoxy)-1,1,1,2,2,3,3-heptafluorobutane
CID 75360834
Propyl 1,1,2,2-tetrafluoroethyl ether
CID 22005454
2,2,3,3-Tetrafluoro-1,4-dimethoxybutane
CID 58361980
1,1,1,2,2-Pentafluoro-3-methoxypropane
CID 2776015
Fluorobutyl methyl ether
CID 20582799
1-(Difluoromethoxy)butane
CID 23221702
1-(2,2,2-Trifluoro-ethoxy)-pentane
CID 12643281

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxybutane?
The IUPAC name of 1,1,1-trifluoro-4-methoxybutane (CID 21130196) is 1,1,1-trifluoro-4-methoxybutane.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxybutane?
The canonical SMILES for 1,1,1-trifluoro-4-methoxybutane is COCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxybutane?
The InChIKey is WQRALFRUGNGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O/c1-9-4-2-3-5(6,7)8/h2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methoxybutane?
1,1,1-trifluoro-4-methoxybutane has a molecular weight of 142.12 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxybutane is sourced from PubChem (CID 21130196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).