azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone

C14H17FN2O3 — CID 43215748

IUPACazocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CCCCCCC1
InChIInChI=1S/C14H17FN2O3/c15-12-7-6-11(10-13(12)17(19)20)14(18)16-8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9H2
InChIKeyZIRNWQUTGDWTLD-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.14
Rot. Bonds2

About azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone

azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone (PubChem CID 43215748) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
PubChem CID43215748
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Nameazocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CCCCCCC1
InChIInChI=1S/C14H17FN2O3/c15-12-7-6-11(10-13(12)17(19)20)14(18)16-8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9H2
InChIKeyZIRNWQUTGDWTLD-UHFFFAOYSA-N
XLogP3.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone?
The IUPAC name of azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone (CID 43215748) is azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone.
What is the SMILES notation for azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone?
The canonical SMILES for azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone is O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone?
The InChIKey is ZIRNWQUTGDWTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-7-6-11(10-13(12)17(19)20)14(18)16-8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9H2.
What are the key properties of azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone?
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone has a molecular weight of 280.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 43215748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).