[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone

C16H20F3N3O4 — CID 119593949

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCC(N)C1CCCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20F3N3O4/c1-10(20)11-3-2-6-21(8-11)15(23)13-7-12(26-9-16(17,18)19)4-5-14(13)22(24)25/h4-5,7,10-11H,2-3,6,8-9,20H2,1H3
InChIKeyKBOYCJFNHQUSAY-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.74
Rot. Bonds5

About [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone

[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 119593949) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID119593949
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCC(N)C1CCCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20F3N3O4/c1-10(20)11-3-2-6-21(8-11)15(23)13-7-12(26-9-16(17,18)19)4-5-14(13)22(24)25/h4-5,7,10-11H,2-3,6,8-9,20H2,1H3
InChIKeyKBOYCJFNHQUSAY-UHFFFAOYSA-N
XLogP2.74
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 119561001
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55791826
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
CID 119593611
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 119593949) is [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone is CC(N)C1CCCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is KBOYCJFNHQUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-10(20)11-3-2-6-21(8-11)15(23)13-7-12(26-9-16(17,18)19)4-5-14(13)22(24)25/h4-5,7,10-11H,2-3,6,8-9,20H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone?
[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 375.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 119593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).