1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide

C9H11FN2OP+ — CID 175693881

IUPAC1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide
SMILESO=[P+]1CCN(c2ncccc2F)CC1
InChIInChI=1S/C9H11FN2OP/c10-8-2-1-3-11-9(8)12-4-6-14(13)7-5-12/h1-3H,4-7H2/q+1
InChIKeyHTIKOEAQXRZULS-UHFFFAOYSA-N
MW213.17 g/mol
LogP1.87
Rot. Bonds1

About 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide

1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide (PubChem CID 175693881) has the molecular formula C9H11FN2OP+ and a molecular weight of 213.17 g/mol. Its IUPAC name is 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide.

Molecular Properties

Compound Name1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide
PubChem CID175693881
Molecular FormulaC9H11FN2OP+
Molecular Weight213.17 g/mol
Exact Mass213.06
IUPAC Name1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide
SMILESO=[P+]1CCN(c2ncccc2F)CC1
InChIInChI=1S/C9H11FN2OP/c10-8-2-1-3-11-9(8)12-4-6-14(13)7-5-12/h1-3H,4-7H2/q+1
InChIKeyHTIKOEAQXRZULS-UHFFFAOYSA-N
XLogP1.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-2-pyridinyl)-4-phenylpiperazine
CID 171328537
2-(3-bromopyrrolidin-1-yl)-3-fluoropyridine
CID 80666888
2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]aniline
CID 62733433
1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidine-4-carbonitrile
CID 86641933
1-(3-fluoro-2-pyridinyl)-3-methylpiperazine
CID 62734907
bis[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 172686931
6-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]pyridin-3-amine
CID 62734933
methyl 2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]acetate
CID 71922971
1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603345
4-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-6-methylpyrimidine
CID 84591972
2-(3-chloro-4-methylpiperidin-1-yl)-3-fluoropyridine
CID 102960811
2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-methylpropanenitrile
CID 55201602

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide?
The IUPAC name of 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide (CID 175693881) is 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide.
What is the SMILES notation for 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide?
The canonical SMILES for 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide is O=[P+]1CCN(c2ncccc2F)CC1.
What is the InChIKey of 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide?
The InChIKey is HTIKOEAQXRZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2OP/c10-8-2-1-3-11-9(8)12-4-6-14(13)7-5-12/h1-3H,4-7H2/q+1.
What are the key properties of 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide?
1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide has a molecular weight of 213.17 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-pyridinyl)-1,4-azaphosphinan-4-ium 4-oxide is sourced from PubChem (CID 175693881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).