(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

C14H18FN3O3 — CID 81464037

IUPAC(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18FN3O3/c1-16-8-10-3-2-4-17(9-10)14(19)11-5-12(15)7-13(6-11)18(20)21/h5-7,10,16H,2-4,8-9H2,1H3
InChIKeySWLXYTMRSSIKSH-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.81
Rot. Bonds4

About (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 81464037) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID81464037
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18FN3O3/c1-16-8-10-3-2-4-17(9-10)14(19)11-5-12(15)7-13(6-11)18(20)21/h5-7,10,16H,2-4,8-9H2,1H3
InChIKeySWLXYTMRSSIKSH-UHFFFAOYSA-N
XLogP1.81
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
[3-(methylaminomethyl)piperidin-1-yl]-(2,4,6-trifluorophenyl)methanone;hydrochloride
CID 119396984
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (CID 81464037) is (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is SWLXYTMRSSIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-16-8-10-3-2-4-17(9-10)14(19)11-5-12(15)7-13(6-11)18(20)21/h5-7,10,16H,2-4,8-9H2,1H3.
What are the key properties of (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 295.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 81464037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).