2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol

C15H20F3N3O3 — CID 133281371

IUPAC2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(NCC2CCN(CCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H20F3N3O3/c16-15(17,18)13-9-12(21(23)24)1-2-14(13)19-10-11-3-5-20(6-4-11)7-8-22/h1-2,9,11,19,22H,3-8,10H2
InChIKeyUIQKIPURDWDNEQ-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol

2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol (PubChem CID 133281371) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
PubChem CID133281371
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(NCC2CCN(CCO)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H20F3N3O3/c16-15(17,18)13-9-12(21(23)24)1-2-14(13)19-10-11-3-5-20(6-4-11)7-8-22/h1-2,9,11,19,22H,3-8,10H2
InChIKeyUIQKIPURDWDNEQ-UHFFFAOYSA-N
XLogP2.73
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
2-[4-[[(6-nitroquinolin-2-yl)amino]methyl]piperidin-1-yl]ethanol
CID 133281367
N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 97255588
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103883747
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol (CID 133281371) is 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol is O=[N+]([O-])c1ccc(NCC2CCN(CCO)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol?
The InChIKey is UIQKIPURDWDNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c16-15(17,18)13-9-12(21(23)24)1-2-14(13)19-10-11-3-5-20(6-4-11)7-8-22/h1-2,9,11,19,22H,3-8,10H2.
What are the key properties of 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol?
2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol has a molecular weight of 347.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 133281371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).