1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine

C18H17F3N2O3 — CID 58007806

IUPAC1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
SMILESO=[N+]([O-])c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N1CCCCC1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)26-15-7-4-13(5-8-15)14-6-9-16(17(12-14)23(24)25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyNVERXYNFWBPQOP-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.15
Rot. Bonds4

About 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine

1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine (PubChem CID 58007806) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
PubChem CID58007806
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
SMILESO=[N+]([O-])c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N1CCCCC1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)26-15-7-4-13(5-8-15)14-6-9-16(17(12-14)23(24)25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyNVERXYNFWBPQOP-UHFFFAOYSA-N
XLogP5.15
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10025711
{4-[4-(2-Methoxyphenyl)piperidino]-3-nitrophenyl}methanol
CID 2728052
N-[2-(4-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2901871
1-[3-(6-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 14978226
7-Methyl-1,4-dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile
CID 25111573
1,4-Dioxido-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111679
1-[2-(4-Methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 71454645
1-(4-Nitrophenyl)-4-(3-phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)piperazine
CID 10528899
3-(4-Methoxyphenyl)-1,4-dioxido-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111251
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797450
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-nitrophenyl)-
CID 121101
Piperazine, 1-(3-(4-nitrophenoxy)propyl)-4-(3-(trifluoromethyl)phenyl)-, dihydrochloride
CID 3069161

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The IUPAC name of 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine (CID 58007806) is 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine.
What is the SMILES notation for 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The canonical SMILES for 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine is O=[N+]([O-])c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N1CCCCC1.
What is the InChIKey of 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The InChIKey is NVERXYNFWBPQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-18(20,21)26-15-7-4-13(5-8-15)14-6-9-16(17(12-14)23(24)25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2.
What are the key properties of 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine has a molecular weight of 366.34 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-[4-(trifluoromethoxy)phenyl]phenyl]piperidine is sourced from PubChem (CID 58007806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).