1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one

C13H15BrF2O — CID 106266013

IUPAC1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H15BrF2O/c1-8(2)3-4-9(17)7-10-12(15)6-5-11(14)13(10)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGLTQTIJVEPSNIP-UHFFFAOYSA-N
MW305.16 g/mol
LogP4.28
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one

1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one (PubChem CID 106266013) has the molecular formula C13H15BrF2O and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
PubChem CID106266013
Molecular FormulaC13H15BrF2O
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H15BrF2O/c1-8(2)3-4-9(17)7-10-12(15)6-5-11(14)13(10)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGLTQTIJVEPSNIP-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
1-(3-bromo-2,6-difluorophenyl)-3-(methylamino)propan-2-one
CID 106272492
1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
CID 106267664
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
CID 106272652
1-(3-bromo-2,6-difluorophenyl)-3-(2,4-difluorophenyl)propan-2-one
CID 106266079
2-(3-bromo-2,6-difluorophenyl)-1-(4-iodophenyl)ethanone
CID 114166217
1-(3-bromo-2,6-difluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 106272689

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one (CID 106266013) is 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one is CC(C)CCC(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one?
The InChIKey is GLTQTIJVEPSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O/c1-8(2)3-4-9(17)7-10-12(15)6-5-11(14)13(10)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one?
1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one has a molecular weight of 305.16 g/mol, XLogP of 4.28, 5 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-difluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 106266013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).