methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline

C43H52F6N4O7 — CID 160752683

IUPACmethanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline
SMILESCC1(Oc2ccccc2N)CCN(CCOc2ccccc2C(F)(F)F)CC1.CC1(Oc2ccccc2[N+](=O)[O-])CCN(CCOc2ccccc2C(F)(F)F)CC1.CO
InChIInChI=1S/C21H23F3N2O4.C21H25F3N2O2.CH4O/c1-20(30-19-9-5-3-7-17(19)26(27)28)10-12-25(13-11-20)14-15-29-18-8-4-2-6-16(18)21(22,23)24;1-20(28-19-9-5-3-7-17(19)25)10-12-26(13-11-20)14-15-27-18-8-4-2-6-16(18)21(22,23)24;1-2/h2-9H,10-15H2,1H3;2-9H,10-15,25H2,1H3;2H,1H3
InChIKeyRXALCXIPGXAXRP-UHFFFAOYSA-N
MW850.90 g/mol
LogP9.13
Rot. Bonds13

About methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline

methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline (PubChem CID 160752683) has the molecular formula C43H52F6N4O7 and a molecular weight of 850.90 g/mol. Its IUPAC name is methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline.

Molecular Properties

Compound Namemethanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline
PubChem CID160752683
Molecular FormulaC43H52F6N4O7
Molecular Weight850.90 g/mol
Exact Mass850.37
IUPAC Namemethanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline
SMILESCC1(Oc2ccccc2N)CCN(CCOc2ccccc2C(F)(F)F)CC1.CC1(Oc2ccccc2[N+](=O)[O-])CCN(CCOc2ccccc2C(F)(F)F)CC1.CO
InChIInChI=1S/C21H23F3N2O4.C21H25F3N2O2.CH4O/c1-20(30-19-9-5-3-7-17(19)26(27)28)10-12-25(13-11-20)14-15-29-18-8-4-2-6-16(18)21(22,23)24;1-20(28-19-9-5-3-7-17(19)25)10-12-26(13-11-20)14-15-27-18-8-4-2-6-16(18)21(22,23)24;1-2/h2-9H,10-15H2,1H3;2-9H,10-15,25H2,1H3;2H,1H3
InChIKeyRXALCXIPGXAXRP-UHFFFAOYSA-N
XLogP9.13
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.90
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 121418565
4-methyl-1-[3-[2-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 121418449
2-(1,4-dimethylpiperidin-4-yl)oxyaniline
CID 117095472
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 110910733
1-[2-(2-ethenylphenoxy)ethyl]-4-methyl-4-phenoxypiperidine
CID 121429936
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
4-(2-chlorophenoxy)-1-[2-(4-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418729
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 60501236
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903

Frequently Asked Questions

What is the IUPAC name of methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline?
The IUPAC name of methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline (CID 160752683) is methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline.
What is the SMILES notation for methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline?
The canonical SMILES for methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline is CC1(Oc2ccccc2N)CCN(CCOc2ccccc2C(F)(F)F)CC1.CC1(Oc2ccccc2[N+](=O)[O-])CCN(CCOc2ccccc2C(F)(F)F)CC1.CO.
What is the InChIKey of methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline?
The InChIKey is RXALCXIPGXAXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4.C21H25F3N2O2.CH4O/c1-20(30-19-9-5-3-7-17(19)26(27)28)10-12-25(13-11-20)14-15-29-18-8-4-2-6-16(18)21(22,23)24;1-20(28-19-9-5-3-7-17(19)25)10-12-26(13-11-20)14-15-27-18-8-4-2-6-16(18)21(22,23)24;1-2/h2-9H,10-15H2,1H3;2-9H,10-15,25H2,1H3;2H,1H3.
What are the key properties of methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline?
methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline has a molecular weight of 850.90 g/mol, XLogP of 9.13, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline is sourced from PubChem (CID 160752683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).