2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid

C6HBr2ClF8O2 — CID 170873602

IUPAC2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid
SMILESO=C(O)C(F)(Br)C(F)(F)C(F)(Br)C(F)(Cl)C(F)(F)F
InChIInChI=1S/C6HBr2ClF8O2/c7-2(10,1(18)19)5(13,14)3(8,11)4(9,12)6(15,16)17/h(H,18,19)
InChIKeyFDGGXMVDEBMFPR-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.29
Rot. Bonds4

About 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid

2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid (PubChem CID 170873602) has the molecular formula C6HBr2ClF8O2 and a molecular weight of 452.32 g/mol. Its IUPAC name is 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid.

Molecular Properties

Compound Name2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid
PubChem CID170873602
Molecular FormulaC6HBr2ClF8O2
Molecular Weight452.32 g/mol
Exact Mass449.79
IUPAC Name2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid
SMILESO=C(O)C(F)(Br)C(F)(F)C(F)(Br)C(F)(Cl)C(F)(F)F
InChIInChI=1S/C6HBr2ClF8O2/c7-2(10,1(18)19)5(13,14)3(8,11)4(9,12)6(15,16)17/h(H,18,19)
InChIKeyFDGGXMVDEBMFPR-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414
(2S,4R,5S)-2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanenitrile
CID 98155748
3-bromo-1,1,1-trichloro-2,2,3,4,4,4-hexafluorobutane
CID 23236256
3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
CID 165364716
3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-docosafluorododecanoic acid
CID 165364662
2-chloro-2,3,3,4,4,5,5,5-octafluoropentanoic acid
CID 165364661
acetic acid;chloro(trifluoro)methane
CID 88651424
2,2-dichloro-2-fluoroacetic acid;silver
CID 88843250
CID 87918969
CID 87918969
CID 131862435
CID 131862435
magnesium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173148717
lithium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173193324

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid?
The IUPAC name of 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid (CID 170873602) is 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid.
What is the SMILES notation for 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid?
The canonical SMILES for 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid is O=C(O)C(F)(Br)C(F)(F)C(F)(Br)C(F)(Cl)C(F)(F)F.
What is the InChIKey of 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid?
The InChIKey is FDGGXMVDEBMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2ClF8O2/c7-2(10,1(18)19)5(13,14)3(8,11)4(9,12)6(15,16)17/h(H,18,19).
What are the key properties of 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid?
2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid has a molecular weight of 452.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-chloro-2,3,3,4,5,6,6,6-octafluorohexanoic acid is sourced from PubChem (CID 170873602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).