1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one

C15H19BrF2O — CID 106267664

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H19BrF2O/c1-3-5-10(6-4-2)14(19)9-11-13(17)8-7-12(16)15(11)18/h7-8,10H,3-6,9H2,1-2H3
InChIKeyKKKYHXLSLOFDCL-UHFFFAOYSA-N
MW333.22 g/mol
LogP5.06
Rot. Bonds7

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

1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one (PubChem CID 106267664) has the molecular formula C15H19BrF2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
PubChem CID106267664
Molecular FormulaC15H19BrF2O
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
SMILESCCCC(CCC)C(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H19BrF2O/c1-3-5-10(6-4-2)14(19)9-11-13(17)8-7-12(16)15(11)18/h7-8,10H,3-6,9H2,1-2H3
InChIKeyKKKYHXLSLOFDCL-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.22
LogP ≤ 55.06
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

3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
CID 106272652
1-(3-bromo-2,6-difluorophenyl)-5-methylhexan-2-one
CID 106266013
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 106266325
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
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
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one (CID 106267664) is 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one is CCCC(CCC)C(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one?
The InChIKey is KKKYHXLSLOFDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O/c1-3-5-10(6-4-2)14(19)9-11-13(17)8-7-12(16)15(11)18/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one?
1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one has a molecular weight of 333.22 g/mol, XLogP of 5.06, 7 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)-3-propylhexan-2-one is sourced from PubChem (CID 106267664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).