1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one

C14H18BrFO — CID 83933876

IUPAC1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFO/c1-3-4-13(17)8-10(2)7-11-9-12(15)5-6-14(11)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyZQHFNANUBUXXBP-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.53
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one

1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one (PubChem CID 83933876) has the molecular formula C14H18BrFO and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
PubChem CID83933876
Molecular FormulaC14H18BrFO
Molecular Weight301.20 g/mol
Exact Mass300.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFO/c1-3-4-13(17)8-10(2)7-11-9-12(15)5-6-14(11)16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyZQHFNANUBUXXBP-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
CID 83925746
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
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1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
CID 83934989
1-(5-bromo-2-fluorophenyl)-4-(ethylamino)pentan-2-one
CID 116566873
1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62394652
1-(5-bromo-2-fluorophenyl)-N,4-dimethylhexan-2-amine
CID 115839350

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one (CID 83933876) is 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one?
The InChIKey is ZQHFNANUBUXXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO/c1-3-4-13(17)8-10(2)7-11-9-12(15)5-6-14(11)16/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one?
1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one has a molecular weight of 301.20 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83933876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).