4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide

C9H11BrFNO2 — CID 84750816

IUPAC4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide
SMILESO=C(O)CCC[n+]1ccc(F)cc1.[Br-]
InChIInChI=1S/C9H10FNO2.BrH/c10-8-3-6-11(7-4-8)5-1-2-9(12)13;/h3-4,6-7H,1-2,5H2;1H
InChIKeyFQFCSHCTVLJEQS-UHFFFAOYSA-N
MW264.09 g/mol
LogP-2.02
Rot. Bonds4

About 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide

4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide (PubChem CID 84750816) has the molecular formula C9H11BrFNO2 and a molecular weight of 264.09 g/mol. Its IUPAC name is 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide.

Molecular Properties

Compound Name4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide
PubChem CID84750816
Molecular FormulaC9H11BrFNO2
Molecular Weight264.09 g/mol
Exact Mass263.00
IUPAC Name4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide
SMILESO=C(O)CCC[n+]1ccc(F)cc1.[Br-]
InChIInChI=1S/C9H10FNO2.BrH/c10-8-3-6-11(7-4-8)5-1-2-9(12)13;/h3-4,6-7H,1-2,5H2;1H
InChIKeyFQFCSHCTVLJEQS-UHFFFAOYSA-N
XLogP-2.02
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide
CID 139198091
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid
CID 67843540
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
6-(4-fluorophenyl)hexanoic acid
CID 14739735
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
1-bromo-4-fluorobenzene;pentanoic acid
CID 175420474
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 10606457

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide?
The IUPAC name of 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide (CID 84750816) is 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide.
What is the SMILES notation for 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide?
The canonical SMILES for 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide is O=C(O)CCC[n+]1ccc(F)cc1.[Br-].
What is the InChIKey of 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide?
The InChIKey is FQFCSHCTVLJEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.BrH/c10-8-3-6-11(7-4-8)5-1-2-9(12)13;/h3-4,6-7H,1-2,5H2;1H.
What are the key properties of 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide?
4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide has a molecular weight of 264.09 g/mol, XLogP of -2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide is sourced from PubChem (CID 84750816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).