(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide

C13H14BrFNO+ — CID 159750358

IUPAC(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide
SMILESBr.OCc1cc[n+](Cc2ccccc2)cc1F
InChIInChI=1S/C13H13FNO.BrH/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11;/h1-7,9,16H,8,10H2;1H/q+1;
InChIKeyYNLBGBBGHUQWOI-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.23
Rot. Bonds3

About (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide

(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide (PubChem CID 159750358) has the molecular formula C13H14BrFNO+ and a molecular weight of 299.16 g/mol. Its IUPAC name is (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide.

Molecular Properties

Compound Name(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide
PubChem CID159750358
Molecular FormulaC13H14BrFNO+
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide
SMILESBr.OCc1cc[n+](Cc2ccccc2)cc1F
InChIInChI=1S/C13H13FNO.BrH/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11;/h1-7,9,16H,8,10H2;1H/q+1;
InChIKeyYNLBGBBGHUQWOI-UHFFFAOYSA-N
XLogP2.23
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.23
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

(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
2-benzyl-9H-pyrido[3,4-b]indol-2-ium
CID 46907599
(2-benzyl-9H-pyrido[3,4-b]indol-2-ium-7-yl)methanol
CID 91235494
2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
CID 24787457
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzyl-4-[1-[[2-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 10819810

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide?
The IUPAC name of (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide (CID 159750358) is (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide.
What is the SMILES notation for (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide?
The canonical SMILES for (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide is Br.OCc1cc[n+](Cc2ccccc2)cc1F.
What is the InChIKey of (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide?
The InChIKey is YNLBGBBGHUQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FNO.BrH/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11;/h1-7,9,16H,8,10H2;1H/q+1;.
What are the key properties of (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide?
(1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide has a molecular weight of 299.16 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-fluoropyridin-1-ium-4-yl)methanol;hydrobromide is sourced from PubChem (CID 159750358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).