3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride

C4BrF7O — CID 12060805

IUPAC3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride
SMILESO=C(F)C(F)(F)C(F)(Br)C(F)(F)F
InChIInChI=1S/C4BrF7O/c5-3(9,4(10,11)12)2(7,8)1(6)13
InChIKeyPBHPXBIOFYDHJE-UHFFFAOYSA-N
MW276.93 g/mol
LogP2.74
Rot. Bonds2

About 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride

3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride (PubChem CID 12060805) has the molecular formula C4BrF7O and a molecular weight of 276.93 g/mol. Its IUPAC name is 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride.

Molecular Properties

Compound Name3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride
PubChem CID12060805
Molecular FormulaC4BrF7O
Molecular Weight276.93 g/mol
Exact Mass275.90
IUPAC Name3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride
SMILESO=C(F)C(F)(F)C(F)(Br)C(F)(F)F
InChIInChI=1S/C4BrF7O/c5-3(9,4(10,11)12)2(7,8)1(6)13
InChIKeyPBHPXBIOFYDHJE-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.93
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetratetracontafluorotetracosanedioyl difluoride
CID 163363228
3-chloro-2,2,3,4,4,4-hexafluorobutanoyl fluoride
CID 12060804
2,2,3,4,4,5,5,5-octafluoro-3-(trifluoromethyl)pentanoyl fluoride
CID 90092935
3-[bis(1,1,2,2,2-pentafluoroethyl)amino]-2,2,3,3-tetrafluoropropanoyl fluoride
CID 14361493
3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoyl fluoride
CID 12585986
4-chloro-2,2,3,3,4,4-hexafluorobutanoyl fluoride
CID 15564861
5-bromo-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-5-(2,2,3,3,4,4,4-heptafluorobutanoyl)nonane-4,6-dione
CID 13311144
3,4-dibromo-2,2,3,4,4-pentafluorobutanoyl chloride
CID 14533537
(2S)-2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2,3,3,3-tetrafluoropropanoyl fluoride
CID 98454810
2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoyl fluoride
CID 121435395
3-bromo-1,1,1-trichloro-2,2,3,4,4,4-hexafluorobutane
CID 23236256
bromo(trifluoro)methane;propan-2-one
CID 174337129

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride?
The IUPAC name of 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride (CID 12060805) is 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride.
What is the SMILES notation for 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride?
The canonical SMILES for 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride is O=C(F)C(F)(F)C(F)(Br)C(F)(F)F.
What is the InChIKey of 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride?
The InChIKey is PBHPXBIOFYDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4BrF7O/c5-3(9,4(10,11)12)2(7,8)1(6)13.
What are the key properties of 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride?
3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride has a molecular weight of 276.93 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2,3,4,4,4-hexafluorobutanoyl fluoride is sourced from PubChem (CID 12060805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).