2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane

C16H25BrF2O2 — CID 146504438

IUPAC2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane
SMILESCCCCCC(C#CC(F)(F)Br)CCOC1CCCCO1
InChIInChI=1S/C16H25BrF2O2/c1-2-3-4-7-14(9-11-16(17,18)19)10-13-21-15-8-5-6-12-20-15/h14-15H,2-8,10,12-13H2,1H3
InChIKeyYOMBTYFTARCAOV-UHFFFAOYSA-N
MW367.27 g/mol
LogP5.11
Rot. Bonds8

About 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane

2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane (PubChem CID 146504438) has the molecular formula C16H25BrF2O2 and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane.

Molecular Properties

Compound Name2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane
PubChem CID146504438
Molecular FormulaC16H25BrF2O2
Molecular Weight367.27 g/mol
Exact Mass366.10
IUPAC Name2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane
SMILESCCCCCC(C#CC(F)(F)Br)CCOC1CCCCO1
InChIInChI=1S/C16H25BrF2O2/c1-2-3-4-7-14(9-11-16(17,18)19)10-13-21-15-8-5-6-12-20-15/h14-15H,2-8,10,12-13H2,1H3
InChIKeyYOMBTYFTARCAOV-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octacosoxyoxane
CID 11214102
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
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CID 23365986
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
1-(oxan-2-yloxy)dec-2-yn-4-ol
CID 10944981
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-(6-methylheptoxy)oxane
CID 139685112
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-(3-methylpentoxy)oxane
CID 14309360
2-heptadec-13-ynoxyoxane
CID 11099777
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane?
The IUPAC name of 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane (CID 146504438) is 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane.
What is the SMILES notation for 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane?
The canonical SMILES for 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane is CCCCCC(C#CC(F)(F)Br)CCOC1CCCCO1.
What is the InChIKey of 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane?
The InChIKey is YOMBTYFTARCAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrF2O2/c1-2-3-4-7-14(9-11-16(17,18)19)10-13-21-15-8-5-6-12-20-15/h14-15H,2-8,10,12-13H2,1H3.
What are the key properties of 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane?
2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane has a molecular weight of 367.27 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-3,3-difluoroprop-1-ynyl)octoxy]oxane is sourced from PubChem (CID 146504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).