2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline

C14H17F3N4O4 — CID 133486810

IUPAC2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCN(CC(F)(F)F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17F3N4O4/c15-14(16,17)9-19-5-3-10(4-6-19)8-18-12-2-1-11(20(22)23)7-13(12)21(24)25/h1-2,7,10,18H,3-6,8-9H2
InChIKeyOIADHYPPUCNPDL-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.19
Rot. Bonds6

About 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline

2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline (PubChem CID 133486810) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
PubChem CID133486810
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Name2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCN(CC(F)(F)F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17F3N4O4/c15-14(16,17)9-19-5-3-10(4-6-19)8-18-12-2-1-11(20(22)23)7-13(12)21(24)25/h1-2,7,10,18H,3-6,8-9H2
InChIKeyOIADHYPPUCNPDL-UHFFFAOYSA-N
XLogP3.19
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
CID 133281371
4-methyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 133486685
5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486819
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 97223248
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 52506203
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline (CID 133486810) is 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline is O=[N+]([O-])c1ccc(NCC2CCN(CC(F)(F)F)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is OIADHYPPUCNPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O4/c15-14(16,17)9-19-5-3-10(4-6-19)8-18-12-2-1-11(20(22)23)7-13(12)21(24)25/h1-2,7,10,18H,3-6,8-9H2.
What are the key properties of 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline?
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 362.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 133486810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).