3-bromo-4-fluorononan-2-one

C9H16BrFO — CID 11593889

IUPAC3-bromo-4-fluorononan-2-one
SMILESCCCCCC(F)C(Br)C(C)=O
InChIInChI=1S/C9H16BrFO/c1-3-4-5-6-8(11)9(10)7(2)12/h8-9H,3-6H2,1-2H3
InChIKeyPHZJJLYJVHHTJL-UHFFFAOYSA-N
MW239.13 g/mol
LogP3.26
Rot. Bonds6

About 3-bromo-4-fluorononan-2-one

3-bromo-4-fluorononan-2-one (PubChem CID 11593889) has the molecular formula C9H16BrFO and a molecular weight of 239.13 g/mol. Its IUPAC name is 3-bromo-4-fluorononan-2-one.

Molecular Properties

Compound Name3-bromo-4-fluorononan-2-one
PubChem CID11593889
Molecular FormulaC9H16BrFO
Molecular Weight239.13 g/mol
Exact Mass238.04
IUPAC Name3-bromo-4-fluorononan-2-one
SMILESCCCCCC(F)C(Br)C(C)=O
InChIInChI=1S/C9H16BrFO/c1-3-4-5-6-8(11)9(10)7(2)12/h8-9H,3-6H2,1-2H3
InChIKeyPHZJJLYJVHHTJL-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 21290467
6,8-dibromotridecan-7-one
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iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
4-bromononan-2-one
CID 86211202
octan-2-yl 2-bromo-3-oxobutanoate
CID 87346714
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-butylundecan-2-one
CID 10922232
3-methyltridecan-2-one
CID 58341645
3-hydroxydecan-2-one
CID 12524096
3,4,5-trifluorododecanoic acid
CID 174386884

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluorononan-2-one?
The IUPAC name of 3-bromo-4-fluorononan-2-one (CID 11593889) is 3-bromo-4-fluorononan-2-one.
What is the SMILES notation for 3-bromo-4-fluorononan-2-one?
The canonical SMILES for 3-bromo-4-fluorononan-2-one is CCCCCC(F)C(Br)C(C)=O.
What is the InChIKey of 3-bromo-4-fluorononan-2-one?
The InChIKey is PHZJJLYJVHHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrFO/c1-3-4-5-6-8(11)9(10)7(2)12/h8-9H,3-6H2,1-2H3.
What are the key properties of 3-bromo-4-fluorononan-2-one?
3-bromo-4-fluorononan-2-one has a molecular weight of 239.13 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorononan-2-one is sourced from PubChem (CID 11593889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).