(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C14H20ClFN4O3 — CID 119544910

IUPAC(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1.Cl
InChIInChI=1S/C14H19FN4O3.ClH/c1-17-8-9-2-4-18(5-3-9)14(20)11-6-10(15)7-12(13(11)16)19(21)22;/h6-7,9,17H,2-5,8,16H2,1H3;1H
InChIKeyXDFJEQMXBLWJAO-UHFFFAOYSA-N
MW346.79 g/mol
LogP1.81
Rot. Bonds4

About (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119544910) has the molecular formula C14H20ClFN4O3 and a molecular weight of 346.79 g/mol. Its IUPAC name is (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119544910
Molecular FormulaC14H20ClFN4O3
Molecular Weight346.79 g/mol
Exact Mass346.12
IUPAC Name(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1.Cl
InChIInChI=1S/C14H19FN4O3.ClH/c1-17-8-9-2-4-18(5-3-9)14(20)11-6-10(15)7-12(13(11)16)19(21)22;/h6-7,9,17H,2-5,8,16H2,1H3;1H
InChIKeyXDFJEQMXBLWJAO-UHFFFAOYSA-N
XLogP1.81
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
(2,5-difluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543787
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(5-fluoro-3-methyl-2-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541968
(2-bromo-5-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248375
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119544910) is (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1.Cl.
What is the InChIKey of (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is XDFJEQMXBLWJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3.ClH/c1-17-8-9-2-4-18(5-3-9)14(20)11-6-10(15)7-12(13(11)16)19(21)22;/h6-7,9,17H,2-5,8,16H2,1H3;1H.
What are the key properties of (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 346.79 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119544910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).