2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane

C19H31BrF2O4 — CID 158983058

IUPAC2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane
SMILESC.C.C#CCOC1CCCCO1.FC(F)(Br)C#CCOC1CCCCO1
InChIInChI=1S/C9H11BrF2O2.C8H12O2.2CH4/c10-9(11,12)5-3-7-14-8-4-1-2-6-13-8;1-2-6-9-8-5-3-4-7-10-8;;/h8H,1-2,4,6-7H2;1,8H,3-7H2;2*1H4
InChIKeyJPFXBDMWIPHKAN-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.96
Rot. Bonds4

About 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane

2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane (PubChem CID 158983058) has the molecular formula C19H31BrF2O4 and a molecular weight of 441.35 g/mol. Its IUPAC name is 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane.

Molecular Properties

Compound Name2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane
PubChem CID158983058
Molecular FormulaC19H31BrF2O4
Molecular Weight441.35 g/mol
Exact Mass440.14
IUPAC Name2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane
SMILESC.C.C#CCOC1CCCCO1.FC(F)(Br)C#CCOC1CCCCO1
InChIInChI=1S/C9H11BrF2O2.C8H12O2.2CH4/c10-9(11,12)5-3-7-14-8-4-1-2-6-13-8;1-2-6-9-8-5-3-4-7-10-8;;/h8H,1-2,4,6-7H2;1,8H,3-7H2;2*1H4
InChIKeyJPFXBDMWIPHKAN-UHFFFAOYSA-N
XLogP4.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-hept-4-en-2,6-diynoxy]oxane
CID 10880909
2-(6-bromohex-2-ynoxy)oxane
CID 10801356
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463
2-(3-prop-2-ynoxypropoxy)oxane
CID 14141844
2-hex-2-ynoxyoxane
CID 11041365
2-[2-(4-prop-2-ynoxybut-2-ynoxy)ethoxy]oxane
CID 154684235
dimethyl-[3-(oxan-2-yloxy)prop-1-ynyl]-(3,3,3-trifluoropropyl)silane
CID 22717494
2-[2-(4-prop-2-ynoxybutoxy)ethoxy]oxane
CID 170636909
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
(2R)-2-(6-iodohex-2-ynoxy)oxane
CID 124672395
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine
CID 169096238

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane?
The IUPAC name of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane (CID 158983058) is 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane.
What is the SMILES notation for 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane?
The canonical SMILES for 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane is C.C.C#CCOC1CCCCO1.FC(F)(Br)C#CCOC1CCCCO1.
What is the InChIKey of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane?
The InChIKey is JPFXBDMWIPHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2O2.C8H12O2.2CH4/c10-9(11,12)5-3-7-14-8-4-1-2-6-13-8;1-2-6-9-8-5-3-4-7-10-8;;/h8H,1-2,4,6-7H2;1,8H,3-7H2;2*1H4.
What are the key properties of 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane?
2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane has a molecular weight of 441.35 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane is sourced from PubChem (CID 158983058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).