3-(3,3,3-trifluoropropoxy)but-1-yne

C7H9F3O — CID 54141524

IUPAC3-(3,3,3-trifluoropropoxy)but-1-yne
SMILESC#CC(C)OCCC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-3-6(2)11-5-4-7(8,9)10/h1,6H,4-5H2,2H3
InChIKeyGPQBXQYVLGIIDY-UHFFFAOYSA-N
MW166.14 g/mol
LogP1.98
Rot. Bonds3

About 3-(3,3,3-trifluoropropoxy)but-1-yne

3-(3,3,3-trifluoropropoxy)but-1-yne (PubChem CID 54141524) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropoxy)but-1-yne.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropoxy)but-1-yne
PubChem CID54141524
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name3-(3,3,3-trifluoropropoxy)but-1-yne
SMILESC#CC(C)OCCC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-3-6(2)11-5-4-7(8,9)10/h1,6H,4-5H2,2H3
InChIKeyGPQBXQYVLGIIDY-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
1,2-difluoroethane;difluoromethane;sulfuryl difluoride;2-(3,3,3-trifluoropropoxy)butane
CID 91062928
N-propan-2-yl-4-(3,3,3-trifluoropropoxy)pentan-1-amine
CID 82958196
4,4,4-trifluoro-3-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82788343
2-(3,3,3-trifluoropropoxy)butanethioamide
CID 82954686
N-tert-butyl-4-(3,3,3-trifluoropropoxy)pentan-1-amine
CID 82957489
1-but-3-yn-2-yloxy-3-methylbut-2-ene
CID 101097437
1,3-difluoro-1-(3,3,3-trifluoropropoxy)propan-2-ol
CID 175408195
N-ethyl-2-(3,3,3-trifluoropropoxy)butan-1-amine
CID 82958415
3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
CID 175831091
N-[2-(3,3,3-trifluoropropoxy)propyl]pentan-1-amine
CID 82959356
3-bromo-3-(3,3,3-trifluoropropoxy)propan-1-ol
CID 90800512

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropoxy)but-1-yne?
The IUPAC name of 3-(3,3,3-trifluoropropoxy)but-1-yne (CID 54141524) is 3-(3,3,3-trifluoropropoxy)but-1-yne.
What is the SMILES notation for 3-(3,3,3-trifluoropropoxy)but-1-yne?
The canonical SMILES for 3-(3,3,3-trifluoropropoxy)but-1-yne is C#CC(C)OCCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropoxy)but-1-yne?
The InChIKey is GPQBXQYVLGIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-3-6(2)11-5-4-7(8,9)10/h1,6H,4-5H2,2H3.
What are the key properties of 3-(3,3,3-trifluoropropoxy)but-1-yne?
3-(3,3,3-trifluoropropoxy)but-1-yne has a molecular weight of 166.14 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 3-(3,3,3-trifluoropropoxy)but-1-yne is sourced from PubChem (CID 54141524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).