3-(bromomethyl)-6-fluorohexanoic acid

C7H12BrFO2 — CID 174538715

IUPAC3-(bromomethyl)-6-fluorohexanoic acid
SMILESO=C(O)CC(CBr)CCCF
InChIInChI=1S/C7H12BrFO2/c8-5-6(2-1-3-9)4-7(10)11/h6H,1-5H2,(H,10,11)
InChIKeyZZIDENCXKVAIDE-UHFFFAOYSA-N
MW227.07 g/mol
LogP2.22
Rot. Bonds6

About 3-(bromomethyl)-6-fluorohexanoic acid

3-(bromomethyl)-6-fluorohexanoic acid (PubChem CID 174538715) has the molecular formula C7H12BrFO2 and a molecular weight of 227.07 g/mol. Its IUPAC name is 3-(bromomethyl)-6-fluorohexanoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-6-fluorohexanoic acid
PubChem CID174538715
Molecular FormulaC7H12BrFO2
Molecular Weight227.07 g/mol
Exact Mass226.00
IUPAC Name3-(bromomethyl)-6-fluorohexanoic acid
SMILESO=C(O)CC(CBr)CCCF
InChIInChI=1S/C7H12BrFO2/c8-5-6(2-1-3-9)4-7(10)11/h6H,1-5H2,(H,10,11)
InChIKeyZZIDENCXKVAIDE-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-((18F)fluoromethyl)octanedioic acid
CID 89447652
2-(3-fluoropropyl)propane-1,3-diol
CID 14985208
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
2,3,6-trifluorohexanoic acid;hydrochloride
CID 88826417
8-bromooctanoic acid;3-butylheptanoic acid
CID 175510905
3-(3-aminopropyl)decanoic acid
CID 21259292
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
9-(bromomethyl)pentacosan-7-one
CID 57284999

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-fluorohexanoic acid?
The IUPAC name of 3-(bromomethyl)-6-fluorohexanoic acid (CID 174538715) is 3-(bromomethyl)-6-fluorohexanoic acid.
What is the SMILES notation for 3-(bromomethyl)-6-fluorohexanoic acid?
The canonical SMILES for 3-(bromomethyl)-6-fluorohexanoic acid is O=C(O)CC(CBr)CCCF.
What is the InChIKey of 3-(bromomethyl)-6-fluorohexanoic acid?
The InChIKey is ZZIDENCXKVAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrFO2/c8-5-6(2-1-3-9)4-7(10)11/h6H,1-5H2,(H,10,11).
What are the key properties of 3-(bromomethyl)-6-fluorohexanoic acid?
3-(bromomethyl)-6-fluorohexanoic acid has a molecular weight of 227.07 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-fluorohexanoic acid is sourced from PubChem (CID 174538715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).