2-but-3-ynoxy-2-fluoro-3-methylbutane

C9H15FO — CID 123591822

IUPAC2-but-3-ynoxy-2-fluoro-3-methylbutane
SMILESC#CCCOC(C)(F)C(C)C
InChIInChI=1S/C9H15FO/c1-5-6-7-11-9(4,10)8(2)3/h1,8H,6-7H2,2-4H3
InChIKeyZZHOJELEWCNJHK-UHFFFAOYSA-N
MW158.22 g/mol
LogP2.37
Rot. Bonds4

About 2-but-3-ynoxy-2-fluoro-3-methylbutane

2-but-3-ynoxy-2-fluoro-3-methylbutane (PubChem CID 123591822) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is 2-but-3-ynoxy-2-fluoro-3-methylbutane.

Molecular Properties

Compound Name2-but-3-ynoxy-2-fluoro-3-methylbutane
PubChem CID123591822
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name2-but-3-ynoxy-2-fluoro-3-methylbutane
SMILESC#CCCOC(C)(F)C(C)C
InChIInChI=1S/C9H15FO/c1-5-6-7-11-9(4,10)8(2)3/h1,8H,6-7H2,2-4H3
InChIKeyZZHOJELEWCNJHK-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-(propan-2-yloxy)but-1-yne
CID 145869409
1-But-3-ynoxy-1,1-difluoro-2-methylpropane
CID 58422619
5-(2,2-Difluoroethoxy)-3-methylpent-1-yne
CID 122462381
5-(2-Fluorobutan-2-yloxy)pent-1-yne
CID 123406603
4-(3-Fluoro-3-methylbutoxy)-4-methylpent-1-yne
CID 170722885
1-(2-Fluoroethoxy)-4-methylpent-2-yne
CID 176599444
4-Ethoxy-3-methylpent-1-yne
CID 18551921
5-Ethoxy-3-methylpent-1-yne
CID 54525103
4-Methyl-1-prop-2-ynoxypent-2-yne
CID 57470527
1-But-3-ynoxy-2-methylpropane
CID 58906562
3-Ethoxy-3-methylpent-1-yne
CID 87658615
3-(Ethoxymethyl)pent-1-yne
CID 90842524

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-2-fluoro-3-methylbutane?
The IUPAC name of 2-but-3-ynoxy-2-fluoro-3-methylbutane (CID 123591822) is 2-but-3-ynoxy-2-fluoro-3-methylbutane.
What is the SMILES notation for 2-but-3-ynoxy-2-fluoro-3-methylbutane?
The canonical SMILES for 2-but-3-ynoxy-2-fluoro-3-methylbutane is C#CCCOC(C)(F)C(C)C.
What is the InChIKey of 2-but-3-ynoxy-2-fluoro-3-methylbutane?
The InChIKey is ZZHOJELEWCNJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO/c1-5-6-7-11-9(4,10)8(2)3/h1,8H,6-7H2,2-4H3.
What are the key properties of 2-but-3-ynoxy-2-fluoro-3-methylbutane?
2-but-3-ynoxy-2-fluoro-3-methylbutane has a molecular weight of 158.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-2-fluoro-3-methylbutane is sourced from PubChem (CID 123591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).