(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone

C12H13FN2O3 — CID 62681083

IUPAC(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCCCC1
InChIInChI=1S/C12H13FN2O3/c13-10-8-9(4-5-11(10)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyZYPXANBTDMPJGG-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.36
Rot. Bonds2

About (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone

(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone (PubChem CID 62681083) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
PubChem CID62681083
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCCCC1
InChIInChI=1S/C12H13FN2O3/c13-10-8-9(4-5-11(10)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKeyZYPXANBTDMPJGG-UHFFFAOYSA-N
XLogP2.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.36
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

azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
N-(3-fluoro-4-nitrophenyl)piperidine-1-carboxamide
CID 116657035
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
CID 153387608
CID 153387608

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone (CID 62681083) is (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone is O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCCCC1.
What is the InChIKey of (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone?
The InChIKey is ZYPXANBTDMPJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-10-8-9(4-5-11(10)15(17)18)12(16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2.
What are the key properties of (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone?
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone has a molecular weight of 252.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 62681083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).