1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one

C9H2BrCl2F5O — CID 171367690

IUPAC1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(c1c(Cl)ccc(Br)c1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2BrCl2F5O/c10-3-1-2-4(11)5(6(3)12)7(18)8(13,14)9(15,16)17/h1-2H
InChIKeySEHBHRFTVSZOKD-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.14
Rot. Bonds2

About 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one

1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 171367690) has the molecular formula C9H2BrCl2F5O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID171367690
Molecular FormulaC9H2BrCl2F5O
Molecular Weight371.91 g/mol
Exact Mass369.86
IUPAC Name1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(c1c(Cl)ccc(Br)c1Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2BrCl2F5O/c10-3-1-2-4(11)5(6(3)12)7(18)8(13,14)9(15,16)17/h1-2H
InChIKeySEHBHRFTVSZOKD-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-Bromo-2-chlorophenyl)ethan-1-one
CID 13628145
5-Bromo-2-chlorophenacyl bromide
CID 79018226
(5-Bromo-2-chlorophenyl)(4-fluorophenyl)methanone
CID 15941367
1-(4-Bromo-2-chlorophenyl)-2,2,2-trifluoroethan-1-one
CID 122156840
1-(3-Bromo-4-chlorophenyl)-2,2,2-trifluoroethan-1-one
CID 67190122
3'-Bromo-6'-chloro-2'-fluoroacetophenone
CID 83409943
3'-Bromo-2'-chloro-6'-fluoroacetophenone
CID 84707469
1-(3-Bromo-6-chloro-2-fluorophenyl)-2,2,2-trifluoroethanone
CID 87583935
(5-Bromo-2-chlorophenyl)(3-fluorophenyl)methanone
CID 114962690
3'-Bromo-2'-chloro-6'-(trifluoromethyl)acetophenone
CID 121227614
1-(4-Bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
CID 121303267
1-[3-Bromo-6-chloro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)phenyl]ethanone
CID 140232508

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one (CID 171367690) is 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one is O=C(c1c(Cl)ccc(Br)c1Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is SEHBHRFTVSZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrCl2F5O/c10-3-1-2-4(11)5(6(3)12)7(18)8(13,14)9(15,16)17/h1-2H.
What are the key properties of 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 371.91 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 171367690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).