2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline

C13H16F3N3O2 — CID 58624800

IUPAC2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
SMILESNc1cc(N2CCC(CC(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)8-9-3-5-18(6-4-9)10-1-2-12(19(20)21)11(17)7-10/h1-2,7,9H,3-6,8,17H2
InChIKeyXYLRUQQKUUTSEZ-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.35
Rot. Bonds3

About 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline

2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline (PubChem CID 58624800) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
PubChem CID58624800
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
SMILESNc1cc(N2CCC(CC(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)8-9-3-5-18(6-4-9)10-1-2-12(19(20)21)11(17)7-10/h1-2,7,9H,3-6,8,17H2
InChIKeyXYLRUQQKUUTSEZ-UHFFFAOYSA-N
XLogP3.35
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline?
The IUPAC name of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline (CID 58624800) is 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline?
The canonical SMILES for 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline is Nc1cc(N2CCC(CC(F)(F)F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline?
The InChIKey is XYLRUQQKUUTSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)8-9-3-5-18(6-4-9)10-1-2-12(19(20)21)11(17)7-10/h1-2,7,9H,3-6,8,17H2.
What are the key properties of 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline?
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline has a molecular weight of 303.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 58624800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).