[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride

C14H19ClFN3O3 — CID 119594735

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C14H18FN3O3.ClH/c1-9(16)10-3-2-4-17(8-10)14(19)11-5-12(15)7-13(6-11)18(20)21;/h5-7,9-10H,2-4,8,16H2,1H3;1H
InChIKeyXEVNDAJJGWDHGA-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.36
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119594735) has the molecular formula C14H19ClFN3O3 and a molecular weight of 331.78 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
PubChem CID119594735
Molecular FormulaC14H19ClFN3O3
Molecular Weight331.78 g/mol
Exact Mass331.11
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C14H18FN3O3.ClH/c1-9(16)10-3-2-4-17(8-10)14(19)11-5-12(15)7-13(6-11)18(20)21;/h5-7,9-10H,2-4,8,16H2,1H3;1H
InChIKeyXEVNDAJJGWDHGA-UHFFFAOYSA-N
XLogP2.36
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.36
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-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride (CID 119594735) is [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is XEVNDAJJGWDHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3.ClH/c1-9(16)10-3-2-4-17(8-10)14(19)11-5-12(15)7-13(6-11)18(20)21;/h5-7,9-10H,2-4,8,16H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 331.78 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119594735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).